(4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one

C23H36O5 — CID 139589776

IUPAC(4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
SMILESCOC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)CO)[C@@H](C)C1=O
InChIInChI=1S/C23H36O5/c1-15(7-6-8-16(2)11-19(25)12-17(3)14-24)9-10-20-18(4)23(27)22(28-5)13-21(20)26/h8-9,12-13,18-21,24-26H,6-7,10-11,14H2,1-5H3/t18-,19+,20-,21+/m1/s1
InChIKeyBISKIPFYEROROF-MHTWAQMVSA-N
MW392.54 g/mol
LogP3.47
Rot. Bonds10

About (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one

(4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one (PubChem CID 139589776) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
PubChem CID139589776
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
SMILESCOC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)CO)[C@@H](C)C1=O
InChIInChI=1S/C23H36O5/c1-15(7-6-8-16(2)11-19(25)12-17(3)14-24)9-10-20-18(4)23(27)22(28-5)13-21(20)26/h8-9,12-13,18-21,24-26H,6-7,10-11,14H2,1-5H3/t18-,19+,20-,21+/m1/s1
InChIKeyBISKIPFYEROROF-MHTWAQMVSA-N
XLogP3.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one (CID 139589776) is (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one is COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)CO)[C@@H](C)C1=O.
What is the InChIKey of (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The InChIKey is BISKIPFYEROROF-MHTWAQMVSA-N. The full InChI is InChI=1S/C23H36O5/c1-15(7-6-8-16(2)11-19(25)12-17(3)14-24)9-10-20-18(4)23(27)22(28-5)13-21(20)26/h8-9,12-13,18-21,24-26H,6-7,10-11,14H2,1-5H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
(4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one has a molecular weight of 392.54 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 139589776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).