[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C31H44O7 — CID 177437742

IUPAC[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@]23C(C)=CCC[C@@H]2[C@@](C)(CC/C(=C/CO)CO)[C@H](C)C[C@H]3O)cc1OC
InChIInChI=1S/C31H44O7/c1-21-7-6-8-27-30(3,15-13-24(19-33)14-16-32)22(2)17-28(34)31(21,27)20-38-29(35)12-10-23-9-11-25(36-4)26(18-23)37-5/h7,9-12,14,18,22,27-28,32-34H,6,8,13,15-17,19-20H2,1-5H3/b12-10+,24-14-/t22-,27-,28-,30+,31+/m1/s1
InChIKeyIYDYTWMZYUGYNO-QRRNJFOLSA-N
MW528.69 g/mol
LogP4.70
Rot. Bonds11

About [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 177437742) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID177437742
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@]23C(C)=CCC[C@@H]2[C@@](C)(CC/C(=C/CO)CO)[C@H](C)C[C@H]3O)cc1OC
InChIInChI=1S/C31H44O7/c1-21-7-6-8-27-30(3,15-13-24(19-33)14-16-32)22(2)17-28(34)31(21,27)20-38-29(35)12-10-23-9-11-25(36-4)26(18-23)37-5/h7,9-12,14,18,22,27-28,32-34H,6,8,13,15-17,19-20H2,1-5H3/b12-10+,24-14-/t22-,27-,28-,30+,31+/m1/s1
InChIKeyIYDYTWMZYUGYNO-QRRNJFOLSA-N
XLogP4.70
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 85258629
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34140523
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71954136
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 177437742) is [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC[C@]23C(C)=CCC[C@@H]2[C@@](C)(CC/C(=C/CO)CO)[C@H](C)C[C@H]3O)cc1OC.
What is the InChIKey of [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is IYDYTWMZYUGYNO-QRRNJFOLSA-N. The full InChI is InChI=1S/C31H44O7/c1-21-7-6-8-27-30(3,15-13-24(19-33)14-16-32)22(2)17-28(34)31(21,27)20-38-29(35)12-10-23-9-11-25(36-4)26(18-23)37-5/h7,9-12,14,18,22,27-28,32-34H,6,8,13,15-17,19-20H2,1-5H3/b12-10+,24-14-/t22-,27-,28-,30+,31+/m1/s1.
What are the key properties of [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 528.69 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 177437742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).