9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

C21H30O2 — CID 14060715

IUPAC9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCCCCCc1cc(O)c2c(c1)OC1(C)CCC(=C(C)C)C2C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-11-18(22)20-17-13-21(4,23-19(20)12-15)10-9-16(17)14(2)3/h11-12,17,22H,5-10,13H2,1-4H3
InChIKeyCTUPXHOEXDMXQS-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.88
Rot. Bonds4

About 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol (PubChem CID 14060715) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.

Molecular Properties

Compound Name9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
PubChem CID14060715
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCCCCCc1cc(O)c2c(c1)OC1(C)CCC(=C(C)C)C2C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-11-18(22)20-17-13-21(4,23-19(20)12-15)10-9-16(17)14(2)3/h11-12,17,22H,5-10,13H2,1-4H3
InChIKeyCTUPXHOEXDMXQS-UHFFFAOYSA-N
XLogP5.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-12-propan-2-ylidene-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 172875424
(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 172875718
(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
CID 129213117
(1S,9S,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 177084707
(1R,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 70862022
(1S,9S,13R)-9,14,14-trimethyl-5-pentyl-8-oxatetracyclo[9.2.1.02,7.09,13]tetradeca-2,4,6-trien-3-ol
CID 170610379
(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
9-methyl-5-pentyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-3-ol
CID 169438486
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569

Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The IUPAC name of 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol (CID 14060715) is 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.
What is the SMILES notation for 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The canonical SMILES for 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is CCCCCc1cc(O)c2c(c1)OC1(C)CCC(=C(C)C)C2C1.
What is the InChIKey of 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The InChIKey is CTUPXHOEXDMXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-15-11-18(22)20-17-13-21(4,23-19(20)12-15)10-9-16(17)14(2)3/h11-12,17,22H,5-10,13H2,1-4H3.
What are the key properties of 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol has a molecular weight of 314.47 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is sourced from PubChem (CID 14060715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).