(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione

C20H28O4 — CID 163075814

IUPAC(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione
SMILESCC(C)C1=C2[C@@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C20H28O4/c1-11(2)17-15(23)9-19(3)5-6-20(4)13(18(17)19)8-14(22)12(10-21)7-16(20)24/h7,11,13-14,21-22H,5-6,8-10H2,1-4H3/t13-,14+,19-,20+/m0/s1
InChIKeyJYAKMCSWIHRGGB-FOEVPDMQSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds2

About (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione

(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione (PubChem CID 163075814) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione.

Molecular Properties

Compound Name(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione
PubChem CID163075814
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione
SMILESCC(C)C1=C2[C@@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1=O
InChIInChI=1S/C20H28O4/c1-11(2)17-15(23)9-19(3)5-6-20(4)13(18(17)19)8-14(22)12(10-21)7-16(20)24/h7,11,13-14,21-22H,5-6,8-10H2,1-4H3/t13-,14+,19-,20+/m0/s1
InChIKeyJYAKMCSWIHRGGB-FOEVPDMQSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
CID 12989798
1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
CID 162847299
9-benzoyloxy-8-(benzoyloxymethyl)-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
CID 85104690
2,8-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[g]azulen-1-one
CID 73067246
(1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one
CID 134260017
4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
CID 162951063
(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
CID 139585996
(1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol
CID 11768693
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-3-piperidin-1-ylpropanamide
CID 67050407
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-4-pyrrolidin-1-ylbutanamide
CID 67050400
sodium;N-[(3aS,5aR,5bR,7aR,11aR,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzamide;hydride
CID 173043507
(3aR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 10182824

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione?
The IUPAC name of (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione (CID 163075814) is (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione.
What is the SMILES notation for (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione?
The canonical SMILES for (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione is CC(C)C1=C2[C@@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1=O.
What is the InChIKey of (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione?
The InChIKey is JYAKMCSWIHRGGB-FOEVPDMQSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)17-15(23)9-19(3)5-6-20(4)13(18(17)19)8-14(22)12(10-21)7-16(20)24/h7,11,13-14,21-22H,5-6,8-10H2,1-4H3/t13-,14+,19-,20+/m0/s1.
What are the key properties of (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione?
(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione has a molecular weight of 332.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione is sourced from PubChem (CID 163075814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).