[(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

C19H30O6 — CID 101063936

IUPAC[(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
SMILESCC(=O)OC[C@@H](C)[C@@H]1CC[C@@]2(C)C(=O)CC[C@@](C)(O)C2C1OC(C)=O
InChIInChI=1S/C19H30O6/c1-11(10-24-12(2)20)14-6-8-18(4)15(22)7-9-19(5,23)17(18)16(14)25-13(3)21/h11,14,16-17,23H,6-10H2,1-5H3/t11-,14+,16?,17?,18+,19-/m1/s1
InChIKeyULBVOOMTMRNMQU-PQJGJYHDSA-N
MW354.44 g/mol
LogP2.26
Rot. Bonds4

About [(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

[(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 (PubChem CID 101063936) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101063936
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[(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
SMILESCC(=O)OC[C@@H](C)[C@@H]1CC[C@@]2(C)C(=O)CC[C@@](C)(O)C2C1OC(C)=O
InChIInChI=1S/C19H30O6/c1-11(10-24-12(2)20)14-6-8-18(4)15(22)7-9-19(5,23)17(18)16(14)25-13(3)21/h11,14,16-17,23H,6-10H2,1-5H3/t11-,14+,16?,17?,18+,19-/m1/s1
InChIKeyULBVOOMTMRNMQU-PQJGJYHDSA-N
XLogP2.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
[(2S)-2-[(1R,3S,6S,9R,10R)-10-acetyloxy-1,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-6-yl]propyl] acetate
CID 146033008
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate
CID 10353075
[(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate
CID 145403386
[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate
CID 10563839
(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
(1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 164610037
[(2S)-2-[(8S,9S,10R,13S,14S,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 57017842
2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate
CID 102066443

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H](C)[C@@H]1CC[C@@]2(C)C(=O)CC[C@@](C)(O)C2C1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is ULBVOOMTMRNMQU-PQJGJYHDSA-N. The full InChI is InChI=1S/C19H30O6/c1-11(10-24-12(2)20)14-6-8-18(4)15(22)7-9-19(5,23)17(18)16(14)25-13(3)21/h11,14,16-17,23H,6-10H2,1-5H3/t11-,14+,16?,17?,18+,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 354.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).