1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone

C22H30O3 — CID 130436947

IUPAC1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone
SMILESCCCCCc1cc2c(c(O)c1C(C)=O)[C@@H]1[C@H]3C(CC[C@H]3O2)C1(C)C
InChIInChI=1S/C22H30O3/c1-5-6-7-8-13-11-16-19(21(24)17(13)12(2)23)20-18-14(22(20,3)4)9-10-15(18)25-16/h11,14-15,18,20,24H,5-10H2,1-4H3/t14?,15-,18+,20+/m1/s1
InChIKeyGWKOFNGUPRKDSS-JTKYFQSDSA-N
MW342.48 g/mol
LogP5.24
Rot. Bonds5

About 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone

1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone (PubChem CID 130436947) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone
PubChem CID130436947
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone
SMILESCCCCCc1cc2c(c(O)c1C(C)=O)[C@@H]1[C@H]3C(CC[C@H]3O2)C1(C)C
InChIInChI=1S/C22H30O3/c1-5-6-7-8-13-11-16-19(21(24)17(13)12(2)23)20-18-14(22(20,3)4)9-10-15(18)25-16/h11,14-15,18,20,24H,5-10H2,1-4H3/t14?,15-,18+,20+/m1/s1
InChIKeyGWKOFNGUPRKDSS-JTKYFQSDSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone with MolForge

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Related Compounds

(1R,12S,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 129105813
(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-2-carboxylic acid;(1R,9R,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 163856006
1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone
CID 159684079
(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 122180088
(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
CID 153099733
methyl 5-hydroxy-4-methyl-7-pentyl-3,4-dihydro-2H-chromene-6-carboperoxoate
CID 162680217
trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 165154604
methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate
CID 162848689
2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid
CID 139310392
2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155575209
3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167210425
(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
CID 162808630

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone?
The IUPAC name of 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone (CID 130436947) is 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone.
What is the SMILES notation for 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone?
The canonical SMILES for 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone is CCCCCc1cc2c(c(O)c1C(C)=O)[C@@H]1[C@H]3C(CC[C@H]3O2)C1(C)C.
What is the InChIKey of 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone?
The InChIKey is GWKOFNGUPRKDSS-JTKYFQSDSA-N. The full InChI is InChI=1S/C22H30O3/c1-5-6-7-8-13-11-16-19(21(24)17(13)12(2)23)20-18-14(22(20,3)4)9-10-15(18)25-16/h11,14-15,18,20,24H,5-10H2,1-4H3/t14?,15-,18+,20+/m1/s1.
What are the key properties of 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone?
1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone has a molecular weight of 342.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,14R)-3-hydroxy-13,13-dimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]ethanone is sourced from PubChem (CID 130436947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).