(3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene

C27H34O — CID 52937033

IUPAC(3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(OCc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C27H34O/c1-2-3-4-9-17-24-20-25-18-12-19-27(25,26(24)23-15-10-6-11-16-23)28-21-22-13-7-5-8-14-22/h5-8,10-11,13-16,25H,2-4,9,12,17-21H2,1H3/t25-,27+/m1/s1
InChIKeyBIGWEXCZUZTNDX-VPUSJEBWSA-N
MW374.57 g/mol
LogP7.57
Rot. Bonds9

About (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene

(3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52937033) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52937033
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name(3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(OCc3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C27H34O/c1-2-3-4-9-17-24-20-25-18-12-19-27(25,26(24)23-15-10-6-11-16-23)28-21-22-13-7-5-8-14-22/h5-8,10-11,13-16,25H,2-4,9,12,17-21H2,1H3/t25-,27+/m1/s1
InChIKeyBIGWEXCZUZTNDX-VPUSJEBWSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene (CID 52937033) is (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene is CCCCCCC1=C(c2ccccc2)[C@]2(OCc3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is BIGWEXCZUZTNDX-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H34O/c1-2-3-4-9-17-24-20-25-18-12-19-27(25,26(24)23-15-10-6-11-16-23)28-21-22-13-7-5-8-14-22/h5-8,10-11,13-16,25H,2-4,9,12,17-21H2,1H3/t25-,27+/m1/s1.
What are the key properties of (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 374.57 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52937033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).