(3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one

C18H20O2 — CID 15146782

IUPAC(3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one
SMILESC[C@]12CCC(=O)[C@@]1(C)CC[C@]2(O)C#Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-16-12-13-18(20,17(16,2)10-9-15(16)19)11-8-14-6-4-3-5-7-14/h3-7,20H,9-10,12-13H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyGUIXAPOOTIQQDI-FGTMMUONSA-N
MW268.36 g/mol
LogP2.94
Rot. Bonds

About (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one

(3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one (PubChem CID 15146782) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one
PubChem CID15146782
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one
SMILESC[C@]12CCC(=O)[C@@]1(C)CC[C@]2(O)C#Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-16-12-13-18(20,17(16,2)10-9-15(16)19)11-8-14-6-4-3-5-7-14/h3-7,20H,9-10,12-13H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyGUIXAPOOTIQQDI-FGTMMUONSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-propyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 102483124
(3aS,8bS)-3a-hydroxy-8b-methyl-3,4-dihydro-2H-cyclopenta[a]inden-1-one
CID 134844822
1-[(2S,4S)-4-benzyl-4-hydroxy-2-methylcyclopentyl]ethanone
CID 135043260
(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 35025596
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-3-methyl-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11507347
(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11609382
(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11667345
(2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11688522
(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276485
(3aR,4E,6aS)-3a-hydroxy-4-[iodo(phenyl)methylidene]-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
CID 10338995
cis-(2R,3S)-5-(2-hydroxyethyl)-3-(hydroxymethyl)-2-methyl-2-(2-phenylethyl)cyclopentan-1-one
CID 10564422

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one?
The IUPAC name of (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one (CID 15146782) is (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one is C[C@]12CCC(=O)[C@@]1(C)CC[C@]2(O)C#Cc1ccccc1.
What is the InChIKey of (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one?
The InChIKey is GUIXAPOOTIQQDI-FGTMMUONSA-N. The full InChI is InChI=1S/C18H20O2/c1-16-12-13-18(20,17(16,2)10-9-15(16)19)11-8-14-6-4-3-5-7-14/h3-7,20H,9-10,12-13H2,1-2H3/t16-,17+,18-/m1/s1.
What are the key properties of (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one?
(3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one has a molecular weight of 268.36 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-hydroxy-3a,6a-dimethyl-4-(2-phenylethynyl)-2,3,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 15146782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).