(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

C23H36O2 — CID 172875718

IUPAC(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCCCCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](C(C)C)C2C1
InChIInChI=1S/C23H36O2/c1-5-6-7-8-9-10-17-13-20(24)22-19-15-23(4,25-21(22)14-17)12-11-18(19)16(2)3/h13-14,16,18-19,24H,5-12,15H2,1-4H3/t18-,19?,23+/m0/s1
InChIKeyQBXJUYUAQZDADB-IZUFOGEXSA-N
MW344.54 g/mol
LogP6.60
Rot. Bonds7

About (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol

(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol (PubChem CID 172875718) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
PubChem CID172875718
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
SMILESCCCCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](C(C)C)C2C1
InChIInChI=1S/C23H36O2/c1-5-6-7-8-9-10-17-13-20(24)22-19-15-23(4,25-21(22)14-17)12-11-18(19)16(2)3/h13-14,16,18-19,24H,5-12,15H2,1-4H3/t18-,19?,23+/m0/s1
InChIKeyQBXJUYUAQZDADB-IZUFOGEXSA-N
XLogP6.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol with MolForge

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Related Compounds

(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 162788233
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
9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 14060715
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
6-methyl-3-pentyl-9-propan-2-yldibenzofuran-1-ol;6-methyl-3-pentyl-9-prop-1-en-2-yldibenzofuran-1-ol;(1R,9R,12R)-9-methyl-5-pentyl-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol;(1R,9R,12S)-9-methyl-12-prop-1-en-2-yl-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol;(1R,9R,12R)-9-methyl-12-prop-1-en-2-yl-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol;(1S,9S,12R)-9-methyl-12-prop-1-en-2-yl-5-propyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 161251391
(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,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
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027
dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate
CID 10554271
methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate
CID 57146987
(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 (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The IUPAC name of (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) is (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol.
What is the SMILES notation for (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The canonical SMILES for (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is CCCCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](C(C)C)C2C1.
What is the InChIKey of (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
The InChIKey is QBXJUYUAQZDADB-IZUFOGEXSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-6-7-8-9-10-17-13-20(24)22-19-15-23(4,25-21(22)14-17)12-11-18(19)16(2)3/h13-14,16,18-19,24H,5-12,15H2,1-4H3/t18-,19?,23+/m0/s1.
What are the key properties of (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol?
(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol has a molecular weight of 344.54 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol is sourced from PubChem (CID 172875718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).