(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol

C22H30O2 — CID 143305828

IUPAC(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C3C[C@]321
InChIInChI=1S/C22H30O2/c1-5-6-7-8-15-11-17(23)20-18(12-15)24-21(3,4)19-10-9-14(2)16-13-22(16,19)20/h11-12,19,23H,5-10,13H2,1-4H3/t19-,22+/m0/s1
InChIKeyRKAOAAKTLVLHMD-SIKLNZKXSA-N
MW326.48 g/mol
LogP5.66
Rot. Bonds4

About (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol

(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol (PubChem CID 143305828) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol.

Molecular Properties

Compound Name(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol
PubChem CID143305828
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C3C[C@]321
InChIInChI=1S/C22H30O2/c1-5-6-7-8-15-11-17(23)20-18(12-15)24-21(3,4)19-10-9-14(2)16-13-22(16,19)20/h11-12,19,23H,5-10,13H2,1-4H3/t19-,22+/m0/s1
InChIKeyRKAOAAKTLVLHMD-SIKLNZKXSA-N
XLogP5.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.66
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'}

Analyze (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,10aR)-6,6,9,10a-tetramethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 155591300
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
CID 162808630
(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
CID 102506268
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963
(6aR,10aR)-10,10a-dideuterio-6,6-dimethyl-3-pentyl-9-(trideuteriomethyl)-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 46843661

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol?
The IUPAC name of (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol (CID 143305828) is (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol.
What is the SMILES notation for (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol?
The canonical SMILES for (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C3C[C@]321.
What is the InChIKey of (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol?
The InChIKey is RKAOAAKTLVLHMD-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H30O2/c1-5-6-7-8-15-11-17(23)20-18(12-15)24-21(3,4)19-10-9-14(2)16-13-22(16,19)20/h11-12,19,23H,5-10,13H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol?
(1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol has a molecular weight of 326.48 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-9,9,13-trimethyl-5-pentyl-8-oxatetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6,13-tetraen-3-ol is sourced from PubChem (CID 143305828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).