(3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one

C21H26O2 — CID 18635360

IUPAC(3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one
SMILESC#CC1CC2=C(C)C3=CC(=O)CCC3CC2C2(O)CCC[C@]12C
InChIInChI=1S/C21H26O2/c1-4-15-11-18-13(2)17-12-16(22)7-6-14(17)10-19(18)21(23)9-5-8-20(15,21)3/h1,12,14-15,19,23H,5-11H2,2-3H3/t14?,15?,19?,20-,21?/m1/s1
InChIKeyQYMLIIVZDGWCND-WCGFTRPDSA-N
MW310.44 g/mol
LogP3.80
Rot. Bonds

About (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one

(3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one (PubChem CID 18635360) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one.

Molecular Properties

Compound Name(3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one
PubChem CID18635360
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one
SMILESC#CC1CC2=C(C)C3=CC(=O)CCC3CC2C2(O)CCC[C@]12C
InChIInChI=1S/C21H26O2/c1-4-15-11-18-13(2)17-12-16(22)7-6-14(17)10-19(18)21(23)9-5-8-20(15,21)3/h1,12,14-15,19,23H,5-11H2,2-3H3/t14?,15?,19?,20-,21?/m1/s1
InChIKeyQYMLIIVZDGWCND-WCGFTRPDSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one with MolForge

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Related Compounds

3-hydroxy-3a,6-dimethyl-2,3,4,5,9,10,10a,11,11a,11b-decahydro-1H-cyclopenta[a]anthracen-8-one
CID 15926625
(3aR)-3a,6-dimethyl-1,2,4,5,9,10,10a,11,11a,11b-decahydrocyclopenta[a]anthracene-3,8-dione
CID 18635341
(3aS,4aS)-1-trimethylsilyl-3,3a,4,4a,5,6-hexahydrocyclopenta[a]indene-2,7-dione
CID 10467804
8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
CID 14712623
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89223030
(8R,9S,10R,13S,14S,16S)-17-ethynyl-16,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025742
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one
CID 177495831
(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 98521291
(8S,9S,10R,13S,14S,17R)-17-ethynyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87993317
(6R,10R,13S,17R)-17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976849

Frequently Asked Questions

What is the IUPAC name of (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one?
The IUPAC name of (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one (CID 18635360) is (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one.
What is the SMILES notation for (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one?
The canonical SMILES for (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one is C#CC1CC2=C(C)C3=CC(=O)CCC3CC2C2(O)CCC[C@]12C.
What is the InChIKey of (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one?
The InChIKey is QYMLIIVZDGWCND-WCGFTRPDSA-N. The full InChI is InChI=1S/C21H26O2/c1-4-15-11-18-13(2)17-12-16(22)7-6-14(17)10-19(18)21(23)9-5-8-20(15,21)3/h1,12,14-15,19,23H,5-11H2,2-3H3/t14?,15?,19?,20-,21?/m1/s1.
What are the key properties of (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one?
(3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one has a molecular weight of 310.44 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one is sourced from PubChem (CID 18635360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).