[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

C31H42O6 — CID 162864311

IUPAC[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
SMILESC=CC(C)=CCC1C(C)(O)CCC2C(C)(COC(=O)C=Cc3ccc(O)cc3)CCC(OC(C)=O)C12C
InChIInChI=1S/C31H42O6/c1-7-21(2)8-14-26-30(5,35)19-16-25-29(4,18-17-27(31(25,26)6)37-22(3)32)20-36-28(34)15-11-23-9-12-24(33)13-10-23/h7-13,15,25-27,33,35H,1,14,16-20H2,2-6H3
InChIKeyOZHDEGRCZAFFLC-UHFFFAOYSA-N
MW510.67 g/mol
LogP5.99
Rot. Bonds8

About [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

[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 (PubChem CID 162864311) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162864311
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name[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
SMILESC=CC(C)=CCC1C(C)(O)CCC2C(C)(COC(=O)C=Cc3ccc(O)cc3)CCC(OC(C)=O)C12C
InChIInChI=1S/C31H42O6/c1-7-21(2)8-14-26-30(5,35)19-16-25-29(4,18-17-27(31(25,26)6)37-22(3)32)20-36-28(34)15-11-23-9-12-24(33)13-10-23/h7-13,15,25-27,33,35H,1,14,16-20H2,2-6H3
InChIKeyOZHDEGRCZAFFLC-UHFFFAOYSA-N
XLogP5.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(C)=CCC1C(C)(O)CCC2C(C)(COC(=O)C=Cc3ccc(O)cc3)CCC(OC(C)=O)C12C.
What is the InChIKey of [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?
The InChIKey is OZHDEGRCZAFFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6/c1-7-21(2)8-14-26-30(5,35)19-16-25-29(4,18-17-27(31(25,26)6)37-22(3)32)20-36-28(34)15-11-23-9-12-24(33)13-10-23/h7-13,15,25-27,33,35H,1,14,16-20H2,2-6H3.
What are the key properties of [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?
[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 has a molecular weight of 510.67 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162864311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).