(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol

C24H28O2 — CID 162867057

IUPAC(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol
SMILESCC1(C)C2c3c(CCc4ccccc4)cc(O)cc3O[C@@]3(C)CC[C@H]1[C@H]23
InChIInChI=1S/C24H28O2/c1-23(2)18-11-12-24(3)21(18)22(23)20-16(13-17(25)14-19(20)26-24)10-9-15-7-5-4-6-8-15/h4-8,13-14,18,21-22,25H,9-12H2,1-3H3/t18-,21+,22?,24-/m0/s1
InChIKeyHEHNRIJVSOOMII-ITFLQBOYSA-N
MW348.49 g/mol
LogP5.48
Rot. Bonds3

About (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol

(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol (PubChem CID 162867057) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol.

Molecular Properties

Compound Name(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol
PubChem CID162867057
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol
SMILESCC1(C)C2c3c(CCc4ccccc4)cc(O)cc3O[C@@]3(C)CC[C@H]1[C@H]23
InChIInChI=1S/C24H28O2/c1-23(2)18-11-12-24(3)21(18)22(23)20-16(13-17(25)14-19(20)26-24)10-9-15-7-5-4-6-8-15/h4-8,13-14,18,21-22,25H,9-12H2,1-3H3/t18-,21+,22?,24-/m0/s1
InChIKeyHEHNRIJVSOOMII-ITFLQBOYSA-N
XLogP5.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-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

(1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol
CID 155521128
(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,12R,14S)-3-hydroxy-9,13,13-trimethyl-5-[(E)-2-phenylethenyl]-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 75593460
(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
(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 54753488
(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol
CID 163030346
(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one
CID 102442925
4-[3-hydroxy-7,7,9-trimethyl-1-(2-phenylethyl)-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 164619492
(2R)-4-(2-phenylethyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
CID 14805950
4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 156871663
(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

Frequently Asked Questions

What is the IUPAC name of (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol?
The IUPAC name of (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol (CID 162867057) is (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol.
What is the SMILES notation for (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol?
The canonical SMILES for (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol is CC1(C)C2c3c(CCc4ccccc4)cc(O)cc3O[C@@]3(C)CC[C@H]1[C@H]23.
What is the InChIKey of (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol?
The InChIKey is HEHNRIJVSOOMII-ITFLQBOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-23(2)18-11-12-24(3)21(18)22(23)20-16(13-17(25)14-19(20)26-24)10-9-15-7-5-4-6-8-15/h4-8,13-14,18,21-22,25H,9-12H2,1-3H3/t18-,21+,22?,24-/m0/s1.
What are the key properties of (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol?
(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol has a molecular weight of 348.49 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol is sourced from PubChem (CID 162867057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).