(1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene

C16H24O — CID 134846056

IUPAC(1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene
SMILESCOC12[C@H]3C(C)=C[C@@H]1[C@@]21[C@H](C)CC[C@H]1C3(C)C
InChIInChI=1S/C16H24O/c1-9-8-12-15-10(2)6-7-11(15)14(3,4)13(9)16(12,15)17-5/h8,10-13H,6-7H2,1-5H3/t10-,11+,12-,13+,15+,16?/m1/s1
InChIKeyAQVASXCZVLANSQ-CBFDPXPGSA-N
MW232.37 g/mol
LogP3.65
Rot. Bonds1

About (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene

(1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene (PubChem CID 134846056) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene.

Molecular Properties

Compound Name(1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene
PubChem CID134846056
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene
SMILESCOC12[C@H]3C(C)=C[C@@H]1[C@@]21[C@H](C)CC[C@H]1C3(C)C
InChIInChI=1S/C16H24O/c1-9-8-12-15-10(2)6-7-11(15)14(3,4)13(9)16(12,15)17-5/h8,10-13H,6-7H2,1-5H3/t10-,11+,12-,13+,15+,16?/m1/s1
InChIKeyAQVASXCZVLANSQ-CBFDPXPGSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.65
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,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene?
The IUPAC name of (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene (CID 134846056) is (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene.
What is the SMILES notation for (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene?
The canonical SMILES for (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene is COC12[C@H]3C(C)=C[C@@H]1[C@@]21[C@H](C)CC[C@H]1C3(C)C.
What is the InChIKey of (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene?
The InChIKey is AQVASXCZVLANSQ-CBFDPXPGSA-N. The full InChI is InChI=1S/C16H24O/c1-9-8-12-15-10(2)6-7-11(15)14(3,4)13(9)16(12,15)17-5/h8,10-13H,6-7H2,1-5H3/t10-,11+,12-,13+,15+,16?/m1/s1.
What are the key properties of (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene?
(1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene has a molecular weight of 232.37 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8S,11R)-2-methoxy-5,7,7,11-tetramethyltetracyclo[6.3.0.01,3.02,6]undec-4-ene is sourced from PubChem (CID 134846056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).