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

C26H30O4 — CID 10645032

IUPAC(1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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(c1)C(=O)C=CC2=O
InChIInChI=1S/C26H30O4/c1-16-5-12-23-25(2,13-4-14-26(23,3)24(29)30)20(16)9-7-17-6-8-18-19(15-17)22(28)11-10-21(18)27/h6,8,10-11,15,20,23H,1,4-5,7,9,12-14H2,2-3H3,(H,29,30)/t20-,23+,25+,26-/m0/s1
InChIKeyBUTHFEPZZKMLDN-HCBGRYSISA-N
MW406.52 g/mol
LogP5.42
Rot. Bonds4

About (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 10645032) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID10645032
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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(c1)C(=O)C=CC2=O
InChIInChI=1S/C26H30O4/c1-16-5-12-23-25(2,13-4-14-26(23,3)24(29)30)20(16)9-7-17-6-8-18-19(15-17)22(28)11-10-21(18)27/h6,8,10-11,15,20,23H,1,4-5,7,9,12-14H2,2-3H3,(H,29,30)/t20-,23+,25+,26-/m0/s1
InChIKeyBUTHFEPZZKMLDN-HCBGRYSISA-N
XLogP5.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 10645032) is (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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-dioxonaphthalen-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-dioxonaphthalen-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(c1)C(=O)C=CC2=O.
What is the InChIKey of (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is BUTHFEPZZKMLDN-HCBGRYSISA-N. The full InChI is InChI=1S/C26H30O4/c1-16-5-12-23-25(2,13-4-14-26(23,3)24(29)30)20(16)9-7-17-6-8-18-19(15-17)22(28)11-10-21(18)27/h6,8,10-11,15,20,23H,1,4-5,7,9,12-14H2,2-3H3,(H,29,30)/t20-,23+,25+,26-/m0/s1.
What are the key properties of (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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-dioxonaphthalen-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 406.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-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 10645032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).