(2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one

C17H22O — CID 16726764

IUPAC(2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one
SMILESC=C[C@@H]1C[C@@H]2C=C[C@@H]3C[C@H](C=C)C[C@@H]3C(=O)[C@@H]2C1
InChIInChI=1S/C17H22O/c1-3-11-7-13-5-6-14-8-12(4-2)10-16(14)17(18)15(13)9-11/h3-6,11-16H,1-2,7-10H2/t11-,12+,13+,14-,15-,16+
InChIKeySRWMALRMFGCEOM-ZUISRVRFSA-N
MW242.36 g/mol
LogP3.78
Rot. Bonds2

About (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one

(2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one (PubChem CID 16726764) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one.

Molecular Properties

Compound Name(2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one
PubChem CID16726764
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one
SMILESC=C[C@@H]1C[C@@H]2C=C[C@@H]3C[C@H](C=C)C[C@@H]3C(=O)[C@@H]2C1
InChIInChI=1S/C17H22O/c1-3-11-7-13-5-6-14-8-12(4-2)10-16(14)17(18)15(13)9-11/h3-6,11-16H,1-2,7-10H2/t11-,12+,13+,14-,15-,16+
InChIKeySRWMALRMFGCEOM-ZUISRVRFSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one with MolForge

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Related Compounds

(2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one
CID 25258871
(1S,3R,5R,7R,8Z,12R,13R,17R)-5-ethenyl-15,15-dimethyl-11,14,16,18-tetraoxatetracyclo[10.6.0.03,7.013,17]octadec-8-en-2-one
CID 102259060
(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one
CID 25259331
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
5,6-bis(ethenyl)bicyclo[2.2.1]hept-2-ene
CID 23119553
(1S,3R,5S,7S)-tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98164011
(1R,2R,6R,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124524744
(1R,2S,6S,7S)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27171536
(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130075
(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
CID 22489717
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one?
The IUPAC name of (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one (CID 16726764) is (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one.
What is the SMILES notation for (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one?
The canonical SMILES for (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one is C=C[C@@H]1C[C@@H]2C=C[C@@H]3C[C@H](C=C)C[C@@H]3C(=O)[C@@H]2C1.
What is the InChIKey of (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one?
The InChIKey is SRWMALRMFGCEOM-ZUISRVRFSA-N. The full InChI is InChI=1S/C17H22O/c1-3-11-7-13-5-6-14-8-12(4-2)10-16(14)17(18)15(13)9-11/h3-6,11-16H,1-2,7-10H2/t11-,12+,13+,14-,15-,16+.
What are the key properties of (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one?
(2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one has a molecular weight of 242.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5aR,7R,8aR,9aS)-2,7-bis(ethenyl)-1,2,3,3a,5a,6,7,8,8a,9a-decahydrocyclopenta[f]azulen-9-one is sourced from PubChem (CID 16726764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).