(4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one

C20H16O2 — CID 11277673

IUPAC(4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one
SMILESO=C1C=C[C@H](O)[C@]12CC1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H16O2/c21-17-9-10-18(22)20(17)11-16-12-5-1-3-7-14(12)19(20)15-8-4-2-6-13(15)16/h1-10,16-17,19,21H,11H2/t16?,17-,19?,20+/m0/s1
InChIKeyWSYOUJYZLMBVKP-CAOKTKFFSA-N
MW288.35 g/mol
LogP3.15
Rot. Bonds

About (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one

(4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one (PubChem CID 11277673) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one
PubChem CID11277673
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name(4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one
SMILESO=C1C=C[C@H](O)[C@]12CC1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H16O2/c21-17-9-10-18(22)20(17)11-16-12-5-1-3-7-14(12)19(20)15-8-4-2-6-13(15)16/h1-10,16-17,19,21H,11H2/t16?,17-,19?,20+/m0/s1
InChIKeyWSYOUJYZLMBVKP-CAOKTKFFSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one with MolForge

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Related Compounds

15-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 102209928
(15S)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl chloride
CID 102060619
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
(3S)-1-(4-iodophenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
CID 40968977
15-acetamidotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 59654389
dipropan-2-yl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
CID 14173409
1-hydroxyspiro[4.4]non-2-en-4-one
CID 14294736
(15S)-N-(3,5-dimethylphenyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1331415
(15R)-N-(4-chlorophenyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1101014
(3R)-1-(4-methylphenyl)spiro[pyrrolidine-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,5-dione
CID 2006130
(15R)-15-methyl-N-(pyridin-3-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1253739

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one?
The IUPAC name of (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one (CID 11277673) is (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one?
The canonical SMILES for (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one is O=C1C=C[C@H](O)[C@]12CC1c3ccccc3C2c2ccccc21.
What is the InChIKey of (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one?
The InChIKey is WSYOUJYZLMBVKP-CAOKTKFFSA-N. The full InChI is InChI=1S/C20H16O2/c21-17-9-10-18(22)20(17)11-16-12-5-1-3-7-14(12)19(20)15-8-4-2-6-13(15)16/h1-10,16-17,19,21H,11H2/t16?,17-,19?,20+/m0/s1.
What are the key properties of (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one?
(4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one has a molecular weight of 288.35 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxyspiro[cyclopent-2-ene-5,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-1-one is sourced from PubChem (CID 11277673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).