(1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

C21H30O2 — CID 71614593

IUPAC(1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC(C)=CCC[C@@]1(C)CC(C)=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]1[C@@]234
InChIInChI=1S/C21H30O2/c1-13(2)6-5-9-20(4)11-14(3)19-16(22)10-15-7-8-18-21(15,19)17(20)12-23-18/h6,15,17-18H,5,7-12H2,1-4H3/t15-,17+,18+,20-,21-/m0/s1
InChIKeyGVKWJUOXYCOUQA-XEOJFFABSA-N
MW314.47 g/mol
LogP4.84
Rot. Bonds3

About (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

(1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one (PubChem CID 71614593) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.

Molecular Properties

Compound Name(1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
PubChem CID71614593
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC(C)=CCC[C@@]1(C)CC(C)=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]1[C@@]234
InChIInChI=1S/C21H30O2/c1-13(2)6-5-9-20(4)11-14(3)19-16(22)10-15-7-8-18-21(15,19)17(20)12-23-18/h6,15,17-18H,5,7-12H2,1-4H3/t15-,17+,18+,20-,21-/m0/s1
InChIKeyGVKWJUOXYCOUQA-XEOJFFABSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one with MolForge

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Related Compounds

(1R,8R,11R,14R)-5-methyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 71492013
(1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
CID 71614592
(1R,2R,8R,11R,14R)-2,5-dimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 71614595
(1R,4R,5S,11S,14R)-5,7-dimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
CID 71614786
(1S,6S,8S,9R,10S,14R)-8-hydroxy-4-methyltetracyclo[7.6.0.01,6.010,14]pentadeca-3,12-dien-2-one
CID 101216581
[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
CID 102204172
(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135023306
(8R,14R)-5-methyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135023326
(1R,8R,11R,14R)-2,5-dimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135023517
(8R,11R,14R)-5-methyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135042546
(1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135067199
(1S,2R,8R,11R,14R)-2,5-dimethyl-2-(4-methylpent-3-enyl)-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135067200

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The IUPAC name of (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one (CID 71614593) is (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.
What is the SMILES notation for (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The canonical SMILES for (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is CC(C)=CCC[C@@]1(C)CC(C)=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]1[C@@]234.
What is the InChIKey of (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The InChIKey is GVKWJUOXYCOUQA-XEOJFFABSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)6-5-9-20(4)11-14(3)19-16(22)10-15-7-8-18-21(15,19)17(20)12-23-18/h6,15,17-18H,5,7-12H2,1-4H3/t15-,17+,18+,20-,21-/m0/s1.
What are the key properties of (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
(1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one has a molecular weight of 314.47 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is sourced from PubChem (CID 71614593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).