[(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H42O5 — CID 162935976

IUPAC[(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC1=CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H42O5/c1-19(14-15-34-27(33)13-9-21-8-11-24(31)25(32)16-21)6-10-23-20(2)7-12-26-28(3,4)17-22(30)18-29(23,26)5/h7-9,11,13,16,19,22-23,26,30-32H,6,10,12,14-15,17-18H2,1-5H3/t19-,22-,23-,26-,29+/m0/s1
InChIKeyKFJOEAITVTUVHW-ZFMRRVDSSA-N
MW470.65 g/mol
LogP6.23
Rot. Bonds8

About [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162935976) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162935976
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC1=CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H42O5/c1-19(14-15-34-27(33)13-9-21-8-11-24(31)25(32)16-21)6-10-23-20(2)7-12-26-28(3,4)17-22(30)18-29(23,26)5/h7-9,11,13,16,19,22-23,26,30-32H,6,10,12,14-15,17-18H2,1-5H3/t19-,22-,23-,26-,29+/m0/s1
InChIKeyKFJOEAITVTUVHW-ZFMRRVDSSA-N
XLogP6.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
CID 100914075
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371426
methyl 5-[6-hydroxy-2,5,5,8a-tetramethyl-7-(3-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 163085652
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 165362786
2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134140587

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162935976) is [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1=CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is KFJOEAITVTUVHW-ZFMRRVDSSA-N. The full InChI is InChI=1S/C29H42O5/c1-19(14-15-34-27(33)13-9-21-8-11-24(31)25(32)16-21)6-10-23-20(2)7-12-26-28(3,4)17-22(30)18-29(23,26)5/h7-9,11,13,16,19,22-23,26,30-32H,6,10,12,14-15,17-18H2,1-5H3/t19-,22-,23-,26-,29+/m0/s1.
What are the key properties of [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 470.65 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1S,4aS,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162935976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).