(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

C25H26O4 — CID 75593460

IUPAC(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
SMILESCC1(C)[C@@H]2CC[C@]3(C)Oc4cc(/C=C/c5ccccc5)c(C(=O)O)c(O)c4[C@H]1[C@H]23
InChIInChI=1S/C25H26O4/c1-24(2)16-11-12-25(3)20(16)21(24)19-17(29-25)13-15(18(22(19)26)23(27)28)10-9-14-7-5-4-6-8-14/h4-10,13,16,20-21,26H,11-12H2,1-3H3,(H,27,28)/b10-9+/t16-,20+,21+,25+/m1/s1
InChIKeyUOZHJIMMOVUGQW-LHOUJYSESA-N
MW390.48 g/mol
LogP5.56
Rot. Bonds3

About (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

(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 (PubChem CID 75593460) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID75593460
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(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
SMILESCC1(C)[C@@H]2CC[C@]3(C)Oc4cc(/C=C/c5ccccc5)c(C(=O)O)c(O)c4[C@H]1[C@H]23
InChIInChI=1S/C25H26O4/c1-24(2)16-11-12-25(3)20(16)21(24)19-17(29-25)13-15(18(22(19)26)23(27)28)10-9-14-7-5-4-6-8-14/h4-10,13,16,20-21,26H,11-12H2,1-3H3,(H,27,28)/b10-9+/t16-,20+,21+,25+/m1/s1
InChIKeyUOZHJIMMOVUGQW-LHOUJYSESA-N
XLogP5.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162860801
(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
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459
2,2-dimethyl-5-[(E)-2-phenylethenyl]-3,4-dihydrochromen-7-ol
CID 101193353
(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163103545
(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 145131186
(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
CID 102294975
[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
CID 100885303

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(/C=C/c5ccccc5)c(C(=O)O)c(O)c4[C@H]1[C@H]23.
What is the InChIKey of (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?
The InChIKey is UOZHJIMMOVUGQW-LHOUJYSESA-N. The full InChI is InChI=1S/C25H26O4/c1-24(2)16-11-12-25(3)20(16)21(24)19-17(29-25)13-15(18(22(19)26)23(27)28)10-9-14-7-5-4-6-8-14/h4-10,13,16,20-21,26H,11-12H2,1-3H3,(H,27,28)/b10-9+/t16-,20+,21+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 75593460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).