(3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine

C15H26O — CID 10376280

IUPAC(3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine
SMILESC/C1=C/CO[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H26O/c1-12-6-7-13-14(2,3)9-5-10-15(13,4)16-11-8-12/h8,13H,5-7,9-11H2,1-4H3/b12-8-/t13-,15-/m0/s1
InChIKeyHOKZKIGIBSWAKP-QFGWSVGLSA-N
MW222.37 g/mol
LogP4.33
Rot. Bonds

About (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine

(3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine (PubChem CID 10376280) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine.

Molecular Properties

Compound Name(3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine
PubChem CID10376280
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine
SMILESC/C1=C/CO[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H26O/c1-12-6-7-13-14(2,3)9-5-10-15(13,4)16-11-8-12/h8,13H,5-7,9-11H2,1-4H3/b12-8-/t13-,15-/m0/s1
InChIKeyHOKZKIGIBSWAKP-QFGWSVGLSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine?
The IUPAC name of (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine (CID 10376280) is (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine.
What is the SMILES notation for (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine?
The canonical SMILES for (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine is C/C1=C/CO[C@@]2(C)CCCC(C)(C)[C@@H]2CC1.
What is the InChIKey of (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine?
The InChIKey is HOKZKIGIBSWAKP-QFGWSVGLSA-N. The full InChI is InChI=1S/C15H26O/c1-12-6-7-13-14(2,3)9-5-10-15(13,4)16-11-8-12/h8,13H,5-7,9-11H2,1-4H3/b12-8-/t13-,15-/m0/s1.
What are the key properties of (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine?
(3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine has a molecular weight of 222.37 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6aS,10aS)-4,7,7,10a-tetramethyl-5,6,6a,8,9,10-hexahydro-2H-1-benzoxocine is sourced from PubChem (CID 10376280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).