(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol

C20H32O2 — CID 56643507

IUPAC(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol
SMILESC=C1C[C@]2(O)C[C@@H](C)CC[C@H]3O[C@]3(C)CC/C(C(C)C)=C/[C@@H]12
InChIInChI=1S/C20H32O2/c1-13(2)16-8-9-19(5)18(22-19)7-6-14(3)11-20(21)12-15(4)17(20)10-16/h10,13-14,17-18,21H,4,6-9,11-12H2,1-3,5H3/b16-10-/t14-,17-,18+,19+,20+/m0/s1
InChIKeySTPQAYUIPGGGBQ-JEVCWHSGSA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds1

About (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol

(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol (PubChem CID 56643507) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol.

Molecular Properties

Compound Name(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol
PubChem CID56643507
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol
SMILESC=C1C[C@]2(O)C[C@@H](C)CC[C@H]3O[C@]3(C)CC/C(C(C)C)=C/[C@@H]12
InChIInChI=1S/C20H32O2/c1-13(2)16-8-9-19(5)18(22-19)7-6-14(3)11-20(21)12-15(4)17(20)10-16/h10,13-14,17-18,21H,4,6-9,11-12H2,1-3,5H3/b16-10-/t14-,17-,18+,19+,20+/m0/s1
InChIKeySTPQAYUIPGGGBQ-JEVCWHSGSA-N
XLogP4.63
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol with MolForge

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Related Compounds

(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
CID 163039495
(1R,4S,8Z,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969456
(8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene
CID 91746469
[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
CID 163115986
[(1S,4S,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-4-yl]methanol
CID 155526464
(4E,8Z,10Z)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 20847666
(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 15934381
(1R,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 162899759
(1S,2S,3E,7R,9S,12S,13S,18S,20R)-14,20-dihydroxy-7,12,13,20-tetramethyl-18-phenyl-4-propan-2-yl-8,19-dioxapentacyclo[11.6.2.01,15.02,12.07,9]henicosa-3,14-diene-16,21-dione
CID 177394064
(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 157385514
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol
CID 170702889
(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane
CID 90345902

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol?
The IUPAC name of (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol (CID 56643507) is (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol.
What is the SMILES notation for (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol?
The canonical SMILES for (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol is C=C1C[C@]2(O)C[C@@H](C)CC[C@H]3O[C@]3(C)CC/C(C(C)C)=C/[C@@H]12.
What is the InChIKey of (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol?
The InChIKey is STPQAYUIPGGGBQ-JEVCWHSGSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)16-8-9-19(5)18(22-19)7-6-14(3)11-20(21)12-15(4)17(20)10-16/h10,13-14,17-18,21H,4,6-9,11-12H2,1-3,5H3/b16-10-/t14-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol?
(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol has a molecular weight of 304.47 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol is sourced from PubChem (CID 56643507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).