(1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one

C25H32O — CID 155929695

IUPAC(1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one
SMILESC=CC[C@@]12C(=O)[C@]3(CC=C)[C@H]([C@@H]1[C@@H](C=C)C[C@H]2C=C)[C@@H](C=C)C[C@H]3C=C
InChIInChI=1S/C25H32O/c1-7-13-24-19(11-5)15-17(9-3)21(24)22-18(10-4)16-20(12-6)25(22,14-8-2)23(24)26/h7-12,17-22H,1-6,13-16H2/t17-,18-,19+,20+,21-,22-,24-,25-/m0/s1
InChIKeyQKIQTMYXPUJJFJ-CFEIAJGOSA-N
MW348.53 g/mol
LogP5.94
Rot. Bonds8

About (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one

(1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one (PubChem CID 155929695) has the molecular formula C25H32O and a molecular weight of 348.53 g/mol. Its IUPAC name is (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one
PubChem CID155929695
Molecular FormulaC25H32O
Molecular Weight348.53 g/mol
Exact Mass348.25
IUPAC Name(1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one
SMILESC=CC[C@@]12C(=O)[C@]3(CC=C)[C@H]([C@@H]1[C@@H](C=C)C[C@H]2C=C)[C@@H](C=C)C[C@H]3C=C
InChIInChI=1S/C25H32O/c1-7-13-24-19(11-5)15-17(9-3)21(24)22-18(10-4)16-20(12-6)25(22,14-8-2)23(24)26/h7-12,17-22H,1-6,13-16H2/t17-,18-,19+,20+,21-,22-,24-,25-/m0/s1
InChIKeyQKIQTMYXPUJJFJ-CFEIAJGOSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one with MolForge

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Related Compounds

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trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
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3-hydroxy-2,2,4,4-tetrakis(prop-2-enyl)cyclobutan-1-one
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1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
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(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
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CID 91133944
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CID 121217199
5-(hydroxymethyl)-3,3-bis(prop-2-enyl)pyrrolidin-2-one
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(1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one?
The IUPAC name of (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one (CID 155929695) is (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one.
What is the SMILES notation for (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one?
The canonical SMILES for (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one is C=CC[C@@]12C(=O)[C@]3(CC=C)[C@H]([C@@H]1[C@@H](C=C)C[C@H]2C=C)[C@@H](C=C)C[C@H]3C=C.
What is the InChIKey of (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one?
The InChIKey is QKIQTMYXPUJJFJ-CFEIAJGOSA-N. The full InChI is InChI=1S/C25H32O/c1-7-13-24-19(11-5)15-17(9-3)21(24)22-18(10-4)16-20(12-6)25(22,14-8-2)23(24)26/h7-12,17-22H,1-6,13-16H2/t17-,18-,19+,20+,21-,22-,24-,25-/m0/s1.
What are the key properties of (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one?
(1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one has a molecular weight of 348.53 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,3bS,4R,6S,6aS,7aS)-1,3,4,6-tetrakis(ethenyl)-6a,7a-bis(prop-2-enyl)-1,2,3,3a,3b,4,5,6-octahydrocyclopenta[a]pentalen-7-one is sourced from PubChem (CID 155929695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).