(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one

C16H18O3 — CID 10777597

IUPAC(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
SMILESCO[C@]12C=C[C@H]([C@@H]3C(=C(C)C)C=C[C@@H]31)[C@@]1(CO1)C2=O
InChIInChI=1S/C16H18O3/c1-9(2)10-4-5-11-13(10)12-6-7-15(11,18-3)14(17)16(12)8-19-16/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+,15+,16-/m0/s1
InChIKeyUAVOQUUJTDVQGD-HGYYMRRCSA-N
MW258.32 g/mol
LogP2.05
Rot. Bonds1

About (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one

(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one (PubChem CID 10777597) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one.

Molecular Properties

Compound Name(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
PubChem CID10777597
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
SMILESCO[C@]12C=C[C@H]([C@@H]3C(=C(C)C)C=C[C@@H]31)[C@@]1(CO1)C2=O
InChIInChI=1S/C16H18O3/c1-9(2)10-4-5-11-13(10)12-6-7-15(11,18-3)14(17)16(12)8-19-16/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+,15+,16-/m0/s1
InChIKeyUAVOQUUJTDVQGD-HGYYMRRCSA-N
XLogP2.05
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one?
The IUPAC name of (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one (CID 10777597) is (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one.
What is the SMILES notation for (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one?
The canonical SMILES for (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one is CO[C@]12C=C[C@H]([C@@H]3C(=C(C)C)C=C[C@@H]31)[C@@]1(CO1)C2=O.
What is the InChIKey of (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one?
The InChIKey is UAVOQUUJTDVQGD-HGYYMRRCSA-N. The full InChI is InChI=1S/C16H18O3/c1-9(2)10-4-5-11-13(10)12-6-7-15(11,18-3)14(17)16(12)8-19-16/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+,15+,16-/m0/s1.
What are the key properties of (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one?
(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one has a molecular weight of 258.32 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one is sourced from PubChem (CID 10777597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).