(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate

C44H76O11 — CID 162281287

IUPAC(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate
SMILESCC(C)CCC(=O)[C@@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C.CC(C)CCC(=O)[C@@]12OCOC1[C@H]1C(CC(C)C)OCOC1[C@@H]2CCC(C)C.O
InChIInChI=1S/C23H40O5.C21H34O5.H2O/c1-14(2)7-9-17-21-20(18(11-16(5)6)25-12-26-21)22-23(17,28-13-27-22)19(24)10-8-15(3)4;1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4;/h14-18,20-22H,7-13H2,1-6H3;12-15,25-26H,7-11H2,1-6H3;1H2/t17-,18?,20-,21?,22?,23+;15-,21+;/m00./s1
InChIKeyFKHVYLCCRHDKHC-DJSJFJQOSA-N
MW781.08 g/mol
LogP7.53
Rot. Bonds19

About (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate

(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate (PubChem CID 162281287) has the molecular formula C44H76O11 and a molecular weight of 781.08 g/mol. Its IUPAC name is (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate.

Molecular Properties

Compound Name(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate
PubChem CID162281287
Molecular FormulaC44H76O11
Molecular Weight781.08 g/mol
Exact Mass780.54
IUPAC Name(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate
SMILESCC(C)CCC(=O)[C@@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C.CC(C)CCC(=O)[C@@]12OCOC1[C@H]1C(CC(C)C)OCOC1[C@@H]2CCC(C)C.O
InChIInChI=1S/C23H40O5.C21H34O5.H2O/c1-14(2)7-9-17-21-20(18(11-16(5)6)25-12-26-21)22-23(17,28-13-27-22)19(24)10-8-15(3)4;1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4;/h14-18,20-22H,7-13H2,1-6H3;12-15,25-26H,7-11H2,1-6H3;1H2/t17-,18?,20-,21?,22?,23+;15-,21+;/m00./s1
InChIKeyFKHVYLCCRHDKHC-DJSJFJQOSA-N
XLogP7.53
TPSA177.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate?
The IUPAC name of (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate (CID 162281287) is (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate.
What is the SMILES notation for (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate?
The canonical SMILES for (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate is CC(C)CCC(=O)[C@@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C.CC(C)CCC(=O)[C@@]12OCOC1[C@H]1C(CC(C)C)OCOC1[C@@H]2CCC(C)C.O.
What is the InChIKey of (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate?
The InChIKey is FKHVYLCCRHDKHC-DJSJFJQOSA-N. The full InChI is InChI=1S/C23H40O5.C21H34O5.H2O/c1-14(2)7-9-17-21-20(18(11-16(5)6)25-12-26-21)22-23(17,28-13-27-22)19(24)10-8-15(3)4;1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4;/h14-18,20-22H,7-13H2,1-6H3;12-15,25-26H,7-11H2,1-6H3;1H2/t17-,18?,20-,21?,22?,23+;15-,21+;/m00./s1.
What are the key properties of (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate?
(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate has a molecular weight of 781.08 g/mol, XLogP of 7.53, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate is sourced from PubChem (CID 162281287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).