5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one

C19H34O3 — CID 162675519

IUPAC5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one
SMILESCC(=O)CCC[C@@H]1[C@@H](C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C19H34O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h13,15-17,20,22H,5-12H2,1-4H3/t13-,15+,16-,17+,18-,19-/m0/s1
InChIKeyCOXSPHWXIKSPOQ-GGURZLOHSA-N
MW310.48 g/mol
LogP3.57
Rot. Bonds5

About 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one

5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one (PubChem CID 162675519) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one.

Molecular Properties

Compound Name5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one
PubChem CID162675519
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one
SMILESCC(=O)CCC[C@@H]1[C@@H](C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C19H34O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h13,15-17,20,22H,5-12H2,1-4H3/t13-,15+,16-,17+,18-,19-/m0/s1
InChIKeyCOXSPHWXIKSPOQ-GGURZLOHSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one with MolForge

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Related Compounds

Androsterone
CID 5879
Allopregnanolone
CID 92786
Pregnanolone
CID 31402
Epiandrosterone
CID 441302
Isopregnanolone
CID 92787
Etiocholanolone
CID 5880
Epietiocholanolone
CID 247732
Epipregnanolone
CID 228491
2Alpha-Hydroxyfriedelan-3-One
CID 21596125
trans-Androsterone
CID 11055399
11beta-Hydroxyandrosterone
CID 10286365
19-Norandrosterone
CID 9548753

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one?
The IUPAC name of 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one (CID 162675519) is 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one.
What is the SMILES notation for 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one?
The canonical SMILES for 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one is CC(=O)CCC[C@@H]1[C@@H](C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one?
The InChIKey is COXSPHWXIKSPOQ-GGURZLOHSA-N. The full InChI is InChI=1S/C19H34O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h13,15-17,20,22H,5-12H2,1-4H3/t13-,15+,16-,17+,18-,19-/m0/s1.
What are the key properties of 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one?
5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one has a molecular weight of 310.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]pentan-2-one is sourced from PubChem (CID 162675519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).