(3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione

C27H40O6 — CID 56662033

IUPAC(3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione
SMILESCCC(C)C(=O)C1=C2OC(C)(C)[C@@H](O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O
InChIInChI=1S/C27H40O6/c1-9-18(5)21(29)20-22(30)26(8,32)24(31)27(14-13-17(4)12-10-11-16(2)3)15-19(28)25(6,7)33-23(20)27/h11,13,18-19,28,32H,9-10,12,14-15H2,1-8H3/b17-13+/t18?,19-,26+,27-/m0/s1
InChIKeyUXKZHMQGYBFVID-HWVPYECMSA-N
MW460.61 g/mol
LogP4.39
Rot. Bonds8

About (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione

(3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione (PubChem CID 56662033) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione.

Molecular Properties

Compound Name(3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione
PubChem CID56662033
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione
SMILESCCC(C)C(=O)C1=C2OC(C)(C)[C@@H](O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O
InChIInChI=1S/C27H40O6/c1-9-18(5)21(29)20-22(30)26(8,32)24(31)27(14-13-17(4)12-10-11-16(2)3)15-19(28)25(6,7)33-23(20)27/h11,13,18-19,28,32H,9-10,12,14-15H2,1-8H3/b17-13+/t18?,19-,26+,27-/m0/s1
InChIKeyUXKZHMQGYBFVID-HWVPYECMSA-N
XLogP4.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione?
The IUPAC name of (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione (CID 56662033) is (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione.
What is the SMILES notation for (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione?
The canonical SMILES for (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione is CCC(C)C(=O)C1=C2OC(C)(C)[C@@H](O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)[C@](C)(O)C1=O.
What is the InChIKey of (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione?
The InChIKey is UXKZHMQGYBFVID-HWVPYECMSA-N. The full InChI is InChI=1S/C27H40O6/c1-9-18(5)21(29)20-22(30)26(8,32)24(31)27(14-13-17(4)12-10-11-16(2)3)15-19(28)25(6,7)33-23(20)27/h11,13,18-19,28,32H,9-10,12,14-15H2,1-8H3/b17-13+/t18?,19-,26+,27-/m0/s1.
What are the key properties of (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione?
(3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione has a molecular weight of 460.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S)-4a-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-2,2,6-trimethyl-8-(2-methylbutanoyl)-3,4-dihydrochromene-5,7-dione is sourced from PubChem (CID 56662033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).