(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane

C60H90O4 — CID 157383207

IUPAC(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
SMILESC=C(C)[C@@H]1CCC(C)=C2C(=O)C[C@H](C)[C@@H]2C1.C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O.C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C.CC1CC(=O)C2=C1CC1CCC2(C)C1(C)C
InChIInChI=1S/C15H22O.C15H24O.2C15H22O/c1-9-7-12(16)13-11(9)8-10-5-6-15(13,4)14(10,2)3;1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3;2*1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h9-10H,5-8H2,1-4H3;11-13H,1,5-9H2,2-4H3;11-13H,1,5-8H2,2-4H3;10-12H,1,5-8H2,2-4H3/t;11-,12-,13-,15-;11-,12+,13-;10-,11-,12+/m.100/s1
InChIKeyBLCZIHJXUQSLQX-YCYRWBDVSA-N
MW875.38 g/mol
LogP15.48
Rot. Bonds2

About (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane

(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane (PubChem CID 157383207) has the molecular formula C60H90O4 and a molecular weight of 875.38 g/mol. Its IUPAC name is (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane.

Molecular Properties

Compound Name(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
PubChem CID157383207
Molecular FormulaC60H90O4
Molecular Weight875.38 g/mol
Exact Mass874.68
IUPAC Name(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
SMILESC=C(C)[C@@H]1CCC(C)=C2C(=O)C[C@H](C)[C@@H]2C1.C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O.C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C.CC1CC(=O)C2=C1CC1CCC2(C)C1(C)C
InChIInChI=1S/C15H22O.C15H24O.2C15H22O/c1-9-7-12(16)13-11(9)8-10-5-6-15(13,4)14(10,2)3;1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3;2*1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h9-10H,5-8H2,1-4H3;11-13H,1,5-9H2,2-4H3;11-13H,1,5-8H2,2-4H3;10-12H,1,5-8H2,2-4H3/t;11-,12-,13-,15-;11-,12+,13-;10-,11-,12+/m.100/s1
InChIKeyBLCZIHJXUQSLQX-YCYRWBDVSA-N
XLogP15.48
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.38
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane?
The IUPAC name of (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane (CID 157383207) is (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane.
What is the SMILES notation for (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane?
The canonical SMILES for (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane is C=C(C)[C@@H]1CCC(C)=C2C(=O)C[C@H](C)[C@@H]2C1.C=C(C)[C@@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2=O.C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C.CC1CC(=O)C2=C1CC1CCC2(C)C1(C)C.
What is the InChIKey of (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane?
The InChIKey is BLCZIHJXUQSLQX-YCYRWBDVSA-N. The full InChI is InChI=1S/C15H22O.C15H24O.2C15H22O/c1-9-7-12(16)13-11(9)8-10-5-6-15(13,4)14(10,2)3;1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3;2*1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h9-10H,5-8H2,1-4H3;11-13H,1,5-9H2,2-4H3;11-13H,1,5-8H2,2-4H3;10-12H,1,5-8H2,2-4H3/t;11-,12-,13-,15-;11-,12+,13-;10-,11-,12+/m.100/s1.
What are the key properties of (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane?
(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane has a molecular weight of 875.38 g/mol, XLogP of 15.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one;(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one;1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-en-3-one;(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane is sourced from PubChem (CID 157383207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).