(1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

C16H22O — CID 10466414

IUPAC(1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCC(C)(C)OC1[C@@H]2C=C[C@H]1C1C2C2C=C[C@H]1C2
InChIInChI=1S/C16H22O/c1-16(2,3)17-15-11-6-7-12(15)14-10-5-4-9(8-10)13(11)14/h4-7,9-15H,8H2,1-3H3/t9-,10?,11-,12+,13?,14?,15?/m0/s1
InChIKeyLPWKBRPXAKINES-JYFVGENCSA-N
MW230.35 g/mol
LogP3.42
Rot. Bonds1

About (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

(1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (PubChem CID 10466414) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.

Molecular Properties

Compound Name(1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
PubChem CID10466414
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCC(C)(C)OC1[C@@H]2C=C[C@H]1C1C2C2C=C[C@H]1C2
InChIInChI=1S/C16H22O/c1-16(2,3)17-15-11-6-7-12(15)14-10-5-4-9(8-10)13(11)14/h4-7,9-15H,8H2,1-3H3/t9-,10?,11-,12+,13?,14?,15?/m0/s1
InChIKeyLPWKBRPXAKINES-JYFVGENCSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The IUPAC name of (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (CID 10466414) is (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.
What is the SMILES notation for (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The canonical SMILES for (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is CC(C)(C)OC1[C@@H]2C=C[C@H]1C1C2C2C=C[C@H]1C2.
What is the InChIKey of (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The InChIKey is LPWKBRPXAKINES-JYFVGENCSA-N. The full InChI is InChI=1S/C16H22O/c1-16(2,3)17-15-11-6-7-12(15)14-10-5-4-9(8-10)13(11)14/h4-7,9-15H,8H2,1-3H3/t9-,10?,11-,12+,13?,14?,15?/m0/s1.
What are the key properties of (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
(1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene has a molecular weight of 230.35 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8S)-11-[(2-methylpropan-2-yl)oxy]tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is sourced from PubChem (CID 10466414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).