trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one

C24H42O5 — CID 121450073

IUPACtrans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one
SMILESCOC1C(=O)C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)CO)[C@@H](O)C1OC
InChIInChI=1S/C24H42O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h9,13,18-20,22-25,27H,7-8,10-12,14-15H2,1-6H3/b16-9+,17-13+/t18?,19?,20-,22-,23?,24?/m1/s1
InChIKeyCZBBXSWZFZPKHK-QHAGZOJBSA-N
MW410.60 g/mol
LogP4.07
Rot. Bonds12

About trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one

trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one (PubChem CID 121450073) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one
PubChem CID121450073
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Nametrans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one
SMILESCOC1C(=O)C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)CO)[C@@H](O)C1OC
InChIInChI=1S/C24H42O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h9,13,18-20,22-25,27H,7-8,10-12,14-15H2,1-6H3/b16-9+,17-13+/t18?,19?,20-,22-,23?,24?/m1/s1
InChIKeyCZBBXSWZFZPKHK-QHAGZOJBSA-N
XLogP4.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one?
The IUPAC name of trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one (CID 121450073) is trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one.
What is the SMILES notation for trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one?
The canonical SMILES for trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one is COC1C(=O)C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)CO)[C@@H](O)C1OC.
What is the InChIKey of trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one?
The InChIKey is CZBBXSWZFZPKHK-QHAGZOJBSA-N. The full InChI is InChI=1S/C24H42O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h9,13,18-20,22-25,27H,7-8,10-12,14-15H2,1-6H3/b16-9+,17-13+/t18?,19?,20-,22-,23?,24?/m1/s1.
What are the key properties of trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one?
trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one has a molecular weight of 410.60 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohexan-1-one is sourced from PubChem (CID 121450073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).