[(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C29H40O4 — CID 86337873

IUPAC[(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27-,28-,29-/m0/s1
InChIKeyLXORINFASUBZBQ-JITAPTHCSA-N
MW452.64 g/mol
LogP6.44
Rot. Bonds8

About [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 86337873) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID86337873
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27-,28-,29-/m0/s1
InChIKeyLXORINFASUBZBQ-JITAPTHCSA-N
XLogP6.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 126970112
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162867400
[4-acetyloxy-6-hydroxy-1,4a,6-trimethyl-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162864311
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
(3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163017775
[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate
CID 51357242
[(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 127050891
(1S,2S,4aS,5R,8aR)-5-(hydroxymethyl)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346506
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162887028
4-O-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl] 1-O-ethyl butanedioate
CID 10842560
2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl N-phenylcarbamate
CID 11873349
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 86337873) is [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]2CC[C@]1(C)O.
What is the InChIKey of [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is LXORINFASUBZBQ-JITAPTHCSA-N. The full InChI is InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27-,28-,29-/m0/s1.
What are the key properties of [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 452.64 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 86337873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).