(4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene

C16H28O — CID 70887584

IUPAC(4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene
SMILESCC1=C[C@@]2(OC(C)C)CC(C)CC[C@@]2(C)CC1
InChIInChI=1S/C16H28O/c1-12(2)17-16-10-13(3)6-8-15(16,5)9-7-14(4)11-16/h10,12,14H,6-9,11H2,1-5H3/t14?,15-,16-/m1/s1
InChIKeyZOVBRZOSPWXHLQ-ANGDWKNPSA-N
MW236.40 g/mol
LogP4.72
Rot. Bonds2

About (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene

(4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene (PubChem CID 70887584) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene.

Molecular Properties

Compound Name(4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene
PubChem CID70887584
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene
SMILESCC1=C[C@@]2(OC(C)C)CC(C)CC[C@@]2(C)CC1
InChIInChI=1S/C16H28O/c1-12(2)17-16-10-13(3)6-8-15(16,5)9-7-14(4)11-16/h10,12,14H,6-9,11H2,1-5H3/t14?,15-,16-/m1/s1
InChIKeyZOVBRZOSPWXHLQ-ANGDWKNPSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene?
The IUPAC name of (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene (CID 70887584) is (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene.
What is the SMILES notation for (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene?
The canonical SMILES for (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene is CC1=C[C@@]2(OC(C)C)CC(C)CC[C@@]2(C)CC1.
What is the InChIKey of (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene?
The InChIKey is ZOVBRZOSPWXHLQ-ANGDWKNPSA-N. The full InChI is InChI=1S/C16H28O/c1-12(2)17-16-10-13(3)6-8-15(16,5)9-7-14(4)11-16/h10,12,14H,6-9,11H2,1-5H3/t14?,15-,16-/m1/s1.
What are the key properties of (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene?
(4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene has a molecular weight of 236.40 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2,4a,7-trimethyl-8a-propan-2-yloxy-1,2,3,4,5,6-hexahydronaphthalene is sourced from PubChem (CID 70887584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).