(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

C15H26 — CID 91297540

IUPAC(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESCC1=CCC[C@]2(C)CC[C@@H](C(C)C)C[C@@H]12
InChIInChI=1S/C15H26/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyVPQBJIRQUUEAFC-QLFBSQMISA-N
MW206.37 g/mol
LogP4.81
Rot. Bonds1

About (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (PubChem CID 91297540) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
PubChem CID91297540
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESCC1=CCC[C@]2(C)CC[C@@H](C(C)C)C[C@@H]12
InChIInChI=1S/C15H26/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyVPQBJIRQUUEAFC-QLFBSQMISA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene with MolForge

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Related Compounds

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alpha-Cubebene
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Thujopsene
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alpha-Selinene
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(+)-Endo-beta-bergamotene
CID 12300073

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The IUPAC name of (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (CID 91297540) is (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The canonical SMILES for (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is CC1=CCC[C@]2(C)CC[C@@H](C(C)C)C[C@@H]12.
What is the InChIKey of (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The InChIKey is VPQBJIRQUUEAFC-QLFBSQMISA-N. The full InChI is InChI=1S/C15H26/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
(3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene has a molecular weight of 206.37 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 91297540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).