(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

C21H30O2 — CID 170610379

IUPAC(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
SMILESCCCCCc1cc(O)c2c(c1)O[C@@]1(C)CC3C[C@@H]1[C@H]2C3(C)C
InChIInChI=1S/C21H30O2/c1-5-6-7-8-13-9-16(22)18-17(10-13)23-21(4)12-14-11-15(21)19(18)20(14,2)3/h9-10,14-15,19,22H,5-8,11-12H2,1-4H3/t14?,15-,19-,21+/m1/s1
InChIKeyAHYAZVNHNOZRAP-DERZDRHVSA-N
MW314.47 g/mol
LogP5.43
Rot. Bonds4

About (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

(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 (PubChem CID 170610379) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170610379
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(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
SMILESCCCCCc1cc(O)c2c(c1)O[C@@]1(C)CC3C[C@@H]1[C@H]2C3(C)C
InChIInChI=1S/C21H30O2/c1-5-6-7-8-13-9-16(22)18-17(10-13)23-21(4)12-14-11-15(21)19(18)20(14,2)3/h9-10,14-15,19,22H,5-8,11-12H2,1-4H3/t14?,15-,19-,21+/m1/s1
InChIKeyAHYAZVNHNOZRAP-DERZDRHVSA-N
XLogP5.43
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 ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
CID 153099733
9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 14060715
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
5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
CID 628748
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCc1cc(O)c2c(c1)O[C@@]1(C)CC3C[C@@H]1[C@H]2C3(C)C.
What is the InChIKey of (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?
The InChIKey is AHYAZVNHNOZRAP-DERZDRHVSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-13-9-16(22)18-17(10-13)23-21(4)12-14-11-15(21)19(18)20(14,2)3/h9-10,14-15,19,22H,5-8,11-12H2,1-4H3/t14?,15-,19-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 314.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170610379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).