(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

C15H26O5 — CID 102271409

IUPAC(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@]1(O)CCC(=O)[C@]2(C)CC[C@@H]([C@](C)(O)CO)C(O)C12
InChIInChI=1S/C15H26O5/c1-13-6-4-9(15(3,20)8-16)11(18)12(13)14(2,19)7-5-10(13)17/h9,11-12,16,18-20H,4-8H2,1-3H3/t9-,11?,12?,13+,14+,15-/m1/s1
InChIKeyQZYZFAZWMGNMSD-HOGKHYBYSA-N
MW286.37 g/mol
LogP0.24
Rot. Bonds2

About (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 102271409) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID102271409
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@]1(O)CCC(=O)[C@]2(C)CC[C@@H]([C@](C)(O)CO)C(O)C12
InChIInChI=1S/C15H26O5/c1-13-6-4-9(15(3,20)8-16)11(18)12(13)14(2,19)7-5-10(13)17/h9,11-12,16,18-20H,4-8H2,1-3H3/t9-,11?,12?,13+,14+,15-/m1/s1
InChIKeyQZYZFAZWMGNMSD-HOGKHYBYSA-N
XLogP0.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one with MolForge

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Related Compounds

(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 42620236
(1S,2R,4aR,8R,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 10038055
(3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one
CID 146034632
(1S,4R,4aS,5S,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 90838140
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(1S,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
CID 101151712
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 100915935
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556
[(2S)-2-[(1S,2S,4aR,8R)-1-acetyloxy-8-hydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]propyl] acetate
CID 101063936
(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102190971
[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 44631233
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 102271409) is (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is C[C@]1(O)CCC(=O)[C@]2(C)CC[C@@H]([C@](C)(O)CO)C(O)C12.
What is the InChIKey of (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is QZYZFAZWMGNMSD-HOGKHYBYSA-N. The full InChI is InChI=1S/C15H26O5/c1-13-6-4-9(15(3,20)8-16)11(18)12(13)14(2,19)7-5-10(13)17/h9,11-12,16,18-20H,4-8H2,1-3H3/t9-,11?,12?,13+,14+,15-/m1/s1.
What are the key properties of (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 286.37 g/mol, XLogP of 0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 102271409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).