(1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene

C15H22O — CID 102095303

IUPAC(1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene
SMILESCC1=CC[C@@H]2[C@H]3C(=C(C)C)[C@@H](C[C@H]2C)O[C@@H]13
InChIInChI=1S/C15H22O/c1-8(2)13-12-7-10(4)11-6-5-9(3)15(16-12)14(11)13/h5,10-12,14-15H,6-7H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1
InChIKeyTXSKEKXBGQTPAM-MIBAYGRRSA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds

About (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene

(1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene (PubChem CID 102095303) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene.

Molecular Properties

Compound Name(1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene
PubChem CID102095303
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene
SMILESCC1=CC[C@@H]2[C@H]3C(=C(C)C)[C@@H](C[C@H]2C)O[C@@H]13
InChIInChI=1S/C15H22O/c1-8(2)13-12-7-10(4)11-6-5-9(3)15(16-12)14(11)13/h5,10-12,14-15H,6-7H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1
InChIKeyTXSKEKXBGQTPAM-MIBAYGRRSA-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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Related Compounds

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CID 163035558
5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
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CID 101100069
[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide
CID 163120385
(4R)-6-ethenoxy-1,4,5-trimethylcyclohexene
CID 155485152
(3aS,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,3a,4,7,8,8a-hexahydroazulene
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(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene
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CID 91536176

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene?
The IUPAC name of (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene (CID 102095303) is (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene.
What is the SMILES notation for (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene?
The canonical SMILES for (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene is CC1=CC[C@@H]2[C@H]3C(=C(C)C)[C@@H](C[C@H]2C)O[C@@H]13.
What is the InChIKey of (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene?
The InChIKey is TXSKEKXBGQTPAM-MIBAYGRRSA-N. The full InChI is InChI=1S/C15H22O/c1-8(2)13-12-7-10(4)11-6-5-9(3)15(16-12)14(11)13/h5,10-12,14-15H,6-7H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1.
What are the key properties of (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene?
(1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-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 (1R,3R,4S,8R,9S)-3,7-dimethyl-10-propan-2-ylidene-11-oxatricyclo[6.2.1.04,9]undec-6-ene is sourced from PubChem (CID 102095303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).