1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone

C22H22O3 — CID 98162438

IUPAC1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone
SMILESC=C(C)C1(C(C)=O)[C@@H]2c3ccccc3[C@@H]1c1c(OC)ccc(OC)c12
InChIInChI=1S/C22H22O3/c1-12(2)22(13(3)23)20-14-8-6-7-9-15(14)21(22)19-17(25-5)11-10-16(24-4)18(19)20/h6-11,20-21H,1H2,2-5H3/t20-,21-/m1/s1
InChIKeyGTPKSQTXFLOVOG-NHCUHLMSSA-N
MW334.42 g/mol
LogP4.45
Rot. Bonds4

About 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone

1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone (PubChem CID 98162438) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone.

Molecular Properties

Compound Name1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone
PubChem CID98162438
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone
SMILESC=C(C)C1(C(C)=O)[C@@H]2c3ccccc3[C@@H]1c1c(OC)ccc(OC)c12
InChIInChI=1S/C22H22O3/c1-12(2)22(13(3)23)20-14-8-6-7-9-15(14)21(22)19-17(25-5)11-10-16(24-4)18(19)20/h6-11,20-21H,1H2,2-5H3/t20-,21-/m1/s1
InChIKeyGTPKSQTXFLOVOG-NHCUHLMSSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone with MolForge

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Related Compounds

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1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15148301
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CID 132777321
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CID 171392837
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CID 1298429
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CID 15351273
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CID 12996468

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone?
The IUPAC name of 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone (CID 98162438) is 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone.
What is the SMILES notation for 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone?
The canonical SMILES for 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone is C=C(C)C1(C(C)=O)[C@@H]2c3ccccc3[C@@H]1c1c(OC)ccc(OC)c12.
What is the InChIKey of 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone?
The InChIKey is GTPKSQTXFLOVOG-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H22O3/c1-12(2)22(13(3)23)20-14-8-6-7-9-15(14)21(22)19-17(25-5)11-10-16(24-4)18(19)20/h6-11,20-21H,1H2,2-5H3/t20-,21-/m1/s1.
What are the key properties of 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone?
1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone is sourced from PubChem (CID 98162438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).