(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

C27H36O6 — CID 11294029

IUPAC(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C=C/C=C/C(C)CC(C)CC)CC[C@@H]2C(=O)O
InChIInChI=1S/C27H36O6/c1-6-17(2)13-18(3)9-7-8-10-25(30)33-24-12-11-21(26(31)32)27(5)15-20(19(4)16-28)23(29)14-22(24)27/h7-10,14,16-18,20-21,24H,4,6,11-13,15H2,1-3,5H3,(H,31,32)/b9-7+,10-8+/t17?,18?,20-,21+,24+,27+/m0/s1
InChIKeyKFNRVRQZGWBRJR-XQLFHWRFSA-N
MW456.58 g/mol
LogP4.85
Rot. Bonds10

About (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 11294029) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID11294029
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C=C/C=C/C(C)CC(C)CC)CC[C@@H]2C(=O)O
InChIInChI=1S/C27H36O6/c1-6-17(2)13-18(3)9-7-8-10-25(30)33-24-12-11-21(26(31)32)27(5)15-20(19(4)16-28)23(29)14-22(24)27/h7-10,14,16-18,20-21,24H,4,6,11-13,15H2,1-3,5H3,(H,31,32)/b9-7+,10-8+/t17?,18?,20-,21+,24+,27+/m0/s1
InChIKeyKFNRVRQZGWBRJR-XQLFHWRFSA-N
XLogP4.85
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid (CID 11294029) is (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid is C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C=C/C=C/C(C)CC(C)CC)CC[C@@H]2C(=O)O.
What is the InChIKey of (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is KFNRVRQZGWBRJR-XQLFHWRFSA-N. The full InChI is InChI=1S/C27H36O6/c1-6-17(2)13-18(3)9-7-8-10-25(30)33-24-12-11-21(26(31)32)27(5)15-20(19(4)16-28)23(29)14-22(24)27/h7-10,14,16-18,20-21,24H,4,6,11-13,15H2,1-3,5H3,(H,31,32)/b9-7+,10-8+/t17?,18?,20-,21+,24+,27+/m0/s1.
What are the key properties of (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid?
(1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 456.58 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,8aR)-4-[(2E,4E)-6,8-dimethyldeca-2,4-dienoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11294029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).