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

C33H48O6 — CID 11027950

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

methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate (PubChem CID 11027950) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate
• PubChem CID: 11027950
• Molecular Formula: C33H48O6
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.35
• IUPAC Name: methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate
• SMILES: C=C(C)C(CC=C(C)C)CC1(CC=C(C)C)C(=O)C(C(CCC)CC(=O)OC)=C(O)C2=C1O[C@H](C)[C@@H](C)C2=O
• InChI: InChI=1S/C33H48O6/c1-11-12-24(17-26(34)38-10)27-30(36)28-29(35)22(8)23(9)39-32(28)33(31(27)37,16-15-20(4)5)18-25(21(6)7)14-13-19(2)3/h13,15,22-25,36H,6,11-12,14,16-18H2,1-5,7-10H3/t22-,23-,24?,25?,33?/m1/s1
• InChIKey: QDPQKBRQKKSJRJ-QNMNYMGSSA-N
• XLogP: 7.52
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate (CID 11027950) is methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate.

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

The canonical SMILES for methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate is C=C(C)C(CC=C(C)C)CC1(CC=C(C)C)C(=O)C(C(CCC)CC(=O)OC)=C(O)C2=C1O[C@H](C)[C@@H](C)C2=O.

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

The InChIKey is QDPQKBRQKKSJRJ-QNMNYMGSSA-N. The full InChI is InChI=1S/C33H48O6/c1-11-12-24(17-26(34)38-10)27-30(36)28-29(35)22(8)23(9)39-32(28)33(31(27)37,16-15-20(4)5)18-25(21(6)7)14-13-19(2)3/h13,15,22-25,36H,6,11-12,14,16-18H2,1-5,7-10H3/t22-,23-,24?,25?,33?/m1/s1.

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

methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate has a molecular weight of 540.74 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate is sourced from PubChem (CID 11027950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).