(4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one

C30H50O2 — CID 162891948

IUPAC(4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C30H50O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-26,32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26-,29+,30-/m1/s1
InChIKeyCISVDYPCZUPOCT-IWUGDOPDSA-N
MW442.73 g/mol
LogP8.36
Rot. Bonds9

About (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one

(4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 162891948) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
PubChem CID162891948
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C30H50O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-26,32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26-,29+,30-/m1/s1
InChIKeyCISVDYPCZUPOCT-IWUGDOPDSA-N
XLogP8.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one (CID 162891948) is (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O.
What is the InChIKey of (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is CISVDYPCZUPOCT-IWUGDOPDSA-N. The full InChI is InChI=1S/C30H50O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-26,32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26-,29+,30-/m1/s1.
What are the key properties of (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
(4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 442.73 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 162891948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).