(1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene

C15H22O — CID 102575404

IUPAC(1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene
SMILESCC1=C[C@H]2C(=C(C)C)[C@@H]3C[C@H](C)[C@H]2[C@H](C1)O3
InChIInChI=1S/C15H22O/c1-8(2)14-11-5-9(3)6-12-15(11)10(4)7-13(14)16-12/h5,10-13,15H,6-7H2,1-4H3/t10-,11-,12-,13-,15+/m0/s1
InChIKeyHWBVMESCZGIWFV-MJDBTJCESA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds

About (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene

(1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene (PubChem CID 102575404) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene.

Molecular Properties

Compound Name(1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene
PubChem CID102575404
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene
SMILESCC1=C[C@H]2C(=C(C)C)[C@@H]3C[C@H](C)[C@H]2[C@H](C1)O3
InChIInChI=1S/C15H22O/c1-8(2)14-11-5-9(3)6-12-15(11)10(4)7-13(14)16-12/h5,10-13,15H,6-7H2,1-4H3/t10-,11-,12-,13-,15+/m0/s1
InChIKeyHWBVMESCZGIWFV-MJDBTJCESA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.71
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 (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene?
The IUPAC name of (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene (CID 102575404) is (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene.
What is the SMILES notation for (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene?
The canonical SMILES for (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene is CC1=C[C@H]2C(=C(C)C)[C@@H]3C[C@H](C)[C@H]2[C@H](C1)O3.
What is the InChIKey of (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene?
The InChIKey is HWBVMESCZGIWFV-MJDBTJCESA-N. The full InChI is InChI=1S/C15H22O/c1-8(2)14-11-5-9(3)6-12-15(11)10(4)7-13(14)16-12/h5,10-13,15H,6-7H2,1-4H3/t10-,11-,12-,13-,15+/m0/s1.
What are the key properties of (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene?
(1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene has a molecular weight of 218.34 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,8R,9S)-5,9-dimethyl-11-propan-2-ylidene-2-oxatricyclo[5.3.1.03,8]undec-5-ene is sourced from PubChem (CID 102575404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).