(1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C25H38O6 — CID 44583370

IUPAC(1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESCC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIInChI=1S/C25H38O6/c1-15(7-9-18-16(2)13-20(27)31-18)8-10-19-23(3)11-6-12-24(4,22(28)29)21(23)17(26)14-25(19,5)30/h7,13,17-19,21,26,30H,6,8-12,14H2,1-5H3,(H,28,29)/b15-7+/t17-,18?,19+,21+,23+,24+,25+/m0/s1
InChIKeyNKTJDMMVKWZHED-YYYYQMEMSA-N
MW434.57 g/mol
LogP4.00
Rot. Bonds6

About (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 44583370) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID44583370
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESCC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIInChI=1S/C25H38O6/c1-15(7-9-18-16(2)13-20(27)31-18)8-10-19-23(3)11-6-12-24(4,22(28)29)21(23)17(26)14-25(19,5)30/h7,13,17-19,21,26,30H,6,8-12,14H2,1-5H3,(H,28,29)/b15-7+/t17-,18?,19+,21+,23+,24+,25+/m0/s1
InChIKeyNKTJDMMVKWZHED-YYYYQMEMSA-N
XLogP4.00
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 44583370) is (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is CC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O.
What is the InChIKey of (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is NKTJDMMVKWZHED-YYYYQMEMSA-N. The full InChI is InChI=1S/C25H38O6/c1-15(7-9-18-16(2)13-20(27)31-18)8-10-19-23(3)11-6-12-24(4,22(28)29)21(23)17(26)14-25(19,5)30/h7,13,17-19,21,26,30H,6,8-12,14H2,1-5H3,(H,28,29)/b15-7+/t17-,18?,19+,21+,23+,24+,25+/m0/s1.
What are the key properties of (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 434.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,5R,6R,8S,8aR)-6,8-dihydroxy-1,4a,6-trimethyl-5-[(E)-3-methyl-5-(3-methyl-5-oxo-2H-furan-2-yl)pent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 44583370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).