(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid

C32H46O6 — CID 162993043

About (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid

(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid (PubChem CID 162993043) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
• PubChem CID: 162993043
• Molecular Formula: C32H46O6
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.33
• IUPAC Name: (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
• SMILES: C=C(C)[C@H](CC=C(C)C)C[C@]1(CC=C(C)C)C(=O)C([C@@H](CCC)CC(=O)O)=C(O)C2=C1O[C@H](C)[C@@H](C)C2=O
• InChI: InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22-,23+,24-,32-/m1/s1
• InChIKey: BGZGGCFNSXHMDD-STGPSASXSA-N
• XLogP: 7.43
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?

The IUPAC name of (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid (CID 162993043) is (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid.

What is the SMILES notation for (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?

The canonical SMILES for (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid is C=C(C)[C@H](CC=C(C)C)C[C@]1(CC=C(C)C)C(=O)C([C@@H](CCC)CC(=O)O)=C(O)C2=C1O[C@H](C)[C@@H](C)C2=O.

What is the InChIKey of (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?

The InChIKey is BGZGGCFNSXHMDD-STGPSASXSA-N. The full InChI is InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22-,23+,24-,32-/m1/s1.

What are the key properties of (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid?

(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid has a molecular weight of 526.71 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid is sourced from PubChem (CID 162993043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).