3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid

C20H30O7 — CID 134844170

IUPAC3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESCC(=O)OC[C@@]1(C)[C@H]2CCC(=O)[C@@H](CCC(=O)O)[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C20H30O7/c1-12(21)26-11-20(4)16-7-6-15(23)14(5-8-18(24)25)19(16,3)10-9-17(20)27-13(2)22/h14,16-17H,5-11H2,1-4H3,(H,24,25)/t14-,16+,17-,19+,20+/m1/s1
InChIKeyLMUXFNSIPDBJMH-XUMBOQAASA-N
MW382.45 g/mol
LogP2.75
Rot. Bonds6

About 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid

3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid (PubChem CID 134844170) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID134844170
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
SMILESCC(=O)OC[C@@]1(C)[C@H]2CCC(=O)[C@@H](CCC(=O)O)[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C20H30O7/c1-12(21)26-11-20(4)16-7-6-15(23)14(5-8-18(24)25)19(16,3)10-9-17(20)27-13(2)22/h14,16-17H,5-11H2,1-4H3,(H,24,25)/t14-,16+,17-,19+,20+/m1/s1
InChIKeyLMUXFNSIPDBJMH-XUMBOQAASA-N
XLogP2.75
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Fauronyl acetate
CID 131751988
(1R,2R,4aR,5R,7S,8aR)-7-acetoxy-5-(methoxycarbonyl)-4a-methyl-8-oxo-1-(2-(tetrahydrofuran-3-yl)ethyl)-decahydronaphthalene-2-carboxylic acid
CID 16748354
[(2S,4aR,4bR,6R,8S,8aR,10aR)-6-hydroxy-1,1,4a,8,8a-pentamethyl-7-oxo-8-(3-oxopentyl)-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] acetate
CID 137637923
Globostelletin A
CID 49799004
2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 10065744
methyl (6aR,6aR,6bR,8aR,10S,12aR,14aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44298699
methyl 5-[(1S,2S,4aS,7S,8S,8aS)-7-hydroxy-2,4a,6,8-tetramethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentanoate
CID 44342999
(1R,2S,4aR,4bR,7S,8aR,10aR)-7-acetyloxy-1-(2-carboxyethyl)-1,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carboxylic acid
CID 44366974
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] dodecanoate
CID 46837458
methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
CID 14355063
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 101687161
2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid
CID 162872064

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid (CID 134844170) is 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid is CC(=O)OC[C@@]1(C)[C@H]2CCC(=O)[C@@H](CCC(=O)O)[C@]2(C)CC[C@H]1OC(C)=O.
What is the InChIKey of 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid?
The InChIKey is LMUXFNSIPDBJMH-XUMBOQAASA-N. The full InChI is InChI=1S/C20H30O7/c1-12(21)26-11-20(4)16-7-6-15(23)14(5-8-18(24)25)19(16,3)10-9-17(20)27-13(2)22/h14,16-17H,5-11H2,1-4H3,(H,24,25)/t14-,16+,17-,19+,20+/m1/s1.
What are the key properties of 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid?
3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid has a molecular weight of 382.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4aS,5R,6R,8aR)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 134844170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).