(1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C30H36O6 — CID 10529172

IUPAC(1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C30H36O6/c1-18-7-14-27-29(4,15-6-16-30(27,5)28(33)34)24(18)11-9-21-8-10-22-23(17-21)26(36-20(3)32)13-12-25(22)35-19(2)31/h8,10,12-13,17,24,27H,1,6-7,9,11,14-16H2,2-5H3,(H,33,34)/t24-,27+,29+,30-/m0/s1
InChIKeyQHBPJZLFILXURM-SHJVSMSRSA-N
MW492.61 g/mol
LogP6.49
Rot. Bonds6

About (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 10529172) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID10529172
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name(1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C30H36O6/c1-18-7-14-27-29(4,15-6-16-30(27,5)28(33)34)24(18)11-9-21-8-10-22-23(17-21)26(36-20(3)32)13-12-25(22)35-19(2)31/h8,10,12-13,17,24,27H,1,6-7,9,11,14-16H2,2-5H3,(H,33,34)/t24-,27+,29+,30-/m0/s1
InChIKeyQHBPJZLFILXURM-SHJVSMSRSA-N
XLogP6.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 10529172) is (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1.
What is the InChIKey of (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is QHBPJZLFILXURM-SHJVSMSRSA-N. The full InChI is InChI=1S/C30H36O6/c1-18-7-14-27-29(4,15-6-16-30(27,5)28(33)34)24(18)11-9-21-8-10-22-23(17-21)26(36-20(3)32)13-12-25(22)35-19(2)31/h8,10,12-13,17,24,27H,1,6-7,9,11,14-16H2,2-5H3,(H,33,34)/t24-,27+,29+,30-/m0/s1.
What are the key properties of (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 492.61 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 10529172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).