10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene

C31H52O — CID 621521

IUPAC10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene
SMILESCOC1CCC2(C)C3CCC4(C)C5C(C)C(C)CCC5(C)CCC4(C)C3=CCC2C1(C)C
InChIInChI=1S/C31H52O/c1-20-12-15-28(5)18-19-30(7)23-10-11-24-27(3,4)25(32-9)14-16-29(24,6)22(23)13-17-31(30,8)26(28)21(20)2/h10,20-22,24-26H,11-19H2,1-9H3
InChIKeyHMTYXVQACLXYEQ-UHFFFAOYSA-N
MW440.76 g/mol
LogP8.68
Rot. Bonds1

About 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene

10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene (PubChem CID 621521) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene.

Molecular Properties

Compound Name10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene
PubChem CID621521
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene
SMILESCOC1CCC2(C)C3CCC4(C)C5C(C)C(C)CCC5(C)CCC4(C)C3=CCC2C1(C)C
InChIInChI=1S/C31H52O/c1-20-12-15-28(5)18-19-30(7)23-10-11-24-27(3,4)25(32-9)14-16-29(24,6)22(23)13-17-31(30,8)26(28)21(20)2/h10,20-22,24-26H,11-19H2,1-9H3
InChIKeyHMTYXVQACLXYEQ-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene?
The IUPAC name of 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene (CID 621521) is 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene.
What is the SMILES notation for 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene?
The canonical SMILES for 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene is COC1CCC2(C)C3CCC4(C)C5C(C)C(C)CCC5(C)CCC4(C)C3=CCC2C1(C)C.
What is the InChIKey of 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene?
The InChIKey is HMTYXVQACLXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O/c1-20-12-15-28(5)18-19-30(7)23-10-11-24-27(3,4)25(32-9)14-16-29(24,6)22(23)13-17-31(30,8)26(28)21(20)2/h10,20-22,24-26H,11-19H2,1-9H3.
What are the key properties of 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene?
10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene has a molecular weight of 440.76 g/mol, XLogP of 8.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-2,3,4,5,6,6a,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene is sourced from PubChem (CID 621521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).