(1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one

C18H30O4 — CID 102136680

IUPAC(1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@]3(C)C(=O)CCC[C@@H]23)O1
InChIInChI=1S/C18H30O4/c1-16(2,21)15-10-13(20)18(4)11-6-5-7-12(19)17(11,3)9-8-14(18)22-15/h11,13-15,20-21H,5-10H2,1-4H3/t11-,13-,14+,15+,17+,18-/m1/s1
InChIKeyORUMLWHGJJJERY-LWKIJMOLSA-N
MW310.43 g/mol
LogP2.45
Rot. Bonds1

About (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one

(1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one (PubChem CID 102136680) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one.

Molecular Properties

Compound Name(1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one
PubChem CID102136680
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@]3(C)C(=O)CCC[C@@H]23)O1
InChIInChI=1S/C18H30O4/c1-16(2,21)15-10-13(20)18(4)11-6-5-7-12(19)17(11,3)9-8-14(18)22-15/h11,13-15,20-21H,5-10H2,1-4H3/t11-,13-,14+,15+,17+,18-/m1/s1
InChIKeyORUMLWHGJJJERY-LWKIJMOLSA-N
XLogP2.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one with MolForge

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Related Compounds

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(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
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6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
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CID 10827667
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
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(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
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[(E)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,8,11,12-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate
CID 102517423
(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
CID 164628195
[4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate
CID 74079438

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
The IUPAC name of (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one (CID 102136680) is (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one.
What is the SMILES notation for (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
The canonical SMILES for (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one is CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@]3(C)C(=O)CCC[C@@H]23)O1.
What is the InChIKey of (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
The InChIKey is ORUMLWHGJJJERY-LWKIJMOLSA-N. The full InChI is InChI=1S/C18H30O4/c1-16(2,21)15-10-13(20)18(4)11-6-5-7-12(19)17(11,3)9-8-14(18)22-15/h11,13-15,20-21H,5-10H2,1-4H3/t11-,13-,14+,15+,17+,18-/m1/s1.
What are the key properties of (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
(1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one has a molecular weight of 310.43 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one is sourced from PubChem (CID 102136680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).