[6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate

C23H34O4 — CID 142254603

IUPAC[6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CCCC=C1C=CC(C)C2CC[C@@H]1CCCC(=O)O1
InChIInChI=1S/C23H34O4/c1-4-16(2)22(25)27-23-15-6-5-8-18(23)12-11-17(3)20(23)14-13-19-9-7-10-21(24)26-19/h8,11-12,16-17,19-20H,4-7,9-10,13-15H2,1-3H3/t16?,17?,19-,20?,23?/m0/s1
InChIKeyNRLOMICYZGGHMQ-GKYUSRGLSA-N
MW374.52 g/mol
LogP5.12
Rot. Bonds6

About [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate

[6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate (PubChem CID 142254603) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate
PubChem CID142254603
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CCCC=C1C=CC(C)C2CC[C@@H]1CCCC(=O)O1
InChIInChI=1S/C23H34O4/c1-4-16(2)22(25)27-23-15-6-5-8-18(23)12-11-17(3)20(23)14-13-19-9-7-10-21(24)26-19/h8,11-12,16-17,19-20H,4-7,9-10,13-15H2,1-3H3/t16?,17?,19-,20?,23?/m0/s1
InChIKeyNRLOMICYZGGHMQ-GKYUSRGLSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68178378
6-[2-(8-Allyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44461516
6-{2-[2,6-Dimethyl-8-(2-methyl-allyloxy)-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461517
3-Methyl-but-2-enoic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 118718653
[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
CID 76900355
3'alpha-Isopravastatin
CID 157787
[(2R,4R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 76328912
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 118753580
Methyl 7a,14a-diacetoxy-8,15-isopimaredien-18-oate
CID 7466446
(4E,4aS,9R,11aR)-9-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one
CID 162922183
(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
CID 162975949
[(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate
CID 163185941

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate?
The IUPAC name of [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate (CID 142254603) is [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate.
What is the SMILES notation for [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate?
The canonical SMILES for [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate is CCC(C)C(=O)OC12CCCC=C1C=CC(C)C2CC[C@@H]1CCCC(=O)O1.
What is the InChIKey of [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate?
The InChIKey is NRLOMICYZGGHMQ-GKYUSRGLSA-N. The full InChI is InChI=1S/C23H34O4/c1-4-16(2)22(25)27-23-15-6-5-8-18(23)12-11-17(3)20(23)14-13-19-9-7-10-21(24)26-19/h8,11-12,16-17,19-20H,4-7,9-10,13-15H2,1-3H3/t16?,17?,19-,20?,23?/m0/s1.
What are the key properties of [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate?
[6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate has a molecular weight of 374.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate is sourced from PubChem (CID 142254603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).