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

C25H44O6 — CID 121450077

IUPACtrans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one
SMILESCOC1C(=O)C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)CO)[C@@H](O)C1(OC)OC
InChIInChI=1S/C25H44O6/c1-17(11-9-13-19(3)16-26)10-8-12-18(2)14-15-21-20(4)22(27)24(29-5)25(30-6,31-7)23(21)28/h10,14,19-21,23-24,26,28H,8-9,11-13,15-16H2,1-7H3/b17-10+,18-14+/t19?,20?,21-,23-,24?/m1/s1
InChIKeyORPAHMYOJQRTCF-NJZNJTRTSA-N
MW440.62 g/mol
LogP4.05
Rot. Bonds13

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

trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one (PubChem CID 121450077) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one
PubChem CID121450077
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Nametrans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one
SMILESCOC1C(=O)C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)CO)[C@@H](O)C1(OC)OC
InChIInChI=1S/C25H44O6/c1-17(11-9-13-19(3)16-26)10-8-12-18(2)14-15-21-20(4)22(27)24(29-5)25(30-6,31-7)23(21)28/h10,14,19-21,23-24,26,28H,8-9,11-13,15-16H2,1-7H3/b17-10+,18-14+/t19?,20?,21-,23-,24?/m1/s1
InChIKeyORPAHMYOJQRTCF-NJZNJTRTSA-N
XLogP4.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]-2,3,3-trimethoxy-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]-2,3,3-trimethoxy-6-methylcyclohexan-1-one (CID 121450077) is trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-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]-2,3,3-trimethoxy-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]-2,3,3-trimethoxy-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)C1(OC)OC.
What is the InChIKey of trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one?
The InChIKey is ORPAHMYOJQRTCF-NJZNJTRTSA-N. The full InChI is InChI=1S/C25H44O6/c1-17(11-9-13-19(3)16-26)10-8-12-18(2)14-15-21-20(4)22(27)24(29-5)25(30-6,31-7)23(21)28/h10,14,19-21,23-24,26,28H,8-9,11-13,15-16H2,1-7H3/b17-10+,18-14+/t19?,20?,21-,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]-2,3,3-trimethoxy-6-methylcyclohexan-1-one?
trans-(4R,5R)-4-hydroxy-5-[(2E,6E)-12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3,3-trimethoxy-6-methylcyclohexan-1-one has a molecular weight of 440.62 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,3,3-trimethoxy-6-methylcyclohexan-1-one is sourced from PubChem (CID 121450077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).