(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol

C19H28O2 — CID 101316751

IUPAC(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC=C2CO[C@@H]3C=C[C@@H]([C@@H]1O)[C@H]23
InChIInChI=1S/C19H28O2/c1-12(2)5-4-6-13(3)15-8-7-14-11-21-17-10-9-16(18(14)17)19(15)20/h5,7,9-10,13,15-20H,4,6,8,11H2,1-3H3/t13-,15+,16-,17-,18+,19-/m1/s1
InChIKeyCCQZRSHKJKLNRK-PUNHEFHTSA-N
MW288.43 g/mol
LogP3.88
Rot. Bonds4

About (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol

(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol (PubChem CID 101316751) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol.

Molecular Properties

Compound Name(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol
PubChem CID101316751
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC=C2CO[C@@H]3C=C[C@@H]([C@@H]1O)[C@H]23
InChIInChI=1S/C19H28O2/c1-12(2)5-4-6-13(3)15-8-7-14-11-21-17-10-9-16(18(14)17)19(15)20/h5,7,9-10,13,15-20H,4,6,8,11H2,1-3H3/t13-,15+,16-,17-,18+,19-/m1/s1
InChIKeyCCQZRSHKJKLNRK-PUNHEFHTSA-N
XLogP3.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol with MolForge

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Related Compounds

(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 162890853
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene
CID 162883102
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
(2S,6S,7S,8S)-1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene
CID 162971766
(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 11106487

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol?
The IUPAC name of (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol (CID 101316751) is (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol.
What is the SMILES notation for (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol?
The canonical SMILES for (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol is CC(C)=CCC[C@@H](C)[C@@H]1CC=C2CO[C@@H]3C=C[C@@H]([C@@H]1O)[C@H]23.
What is the InChIKey of (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol?
The InChIKey is CCQZRSHKJKLNRK-PUNHEFHTSA-N. The full InChI is InChI=1S/C19H28O2/c1-12(2)5-4-6-13(3)15-8-7-14-11-21-17-10-9-16(18(14)17)19(15)20/h5,7,9-10,13,15-20H,4,6,8,11H2,1-3H3/t13-,15+,16-,17-,18+,19-/m1/s1.
What are the key properties of (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol?
(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol has a molecular weight of 288.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol is sourced from PubChem (CID 101316751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).