[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

C26H38O7 — CID 163028660

IUPAC[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1C(COC(C)=O)=CC[C@H]2[C@@]1(C)CCC(=O)[C@@]2(C)COC(C)=O
InChIInChI=1S/C26H38O7/c1-17(12-14-31-18(2)27)7-9-22-21(15-32-19(3)28)8-10-23-25(22,5)13-11-24(30)26(23,6)16-33-20(4)29/h8,12,22-23H,7,9-11,13-16H2,1-6H3/b17-12+/t22-,23+,25+,26+/m1/s1
InChIKeyQCUWSJLOVAEKSM-RTCTZIPZSA-N
MW462.58 g/mol
LogP4.34
Rot. Bonds9

About [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 163028660) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID163028660
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1C(COC(C)=O)=CC[C@H]2[C@@]1(C)CCC(=O)[C@@]2(C)COC(C)=O
InChIInChI=1S/C26H38O7/c1-17(12-14-31-18(2)27)7-9-22-21(15-32-19(3)28)8-10-23-25(22,5)13-11-24(30)26(23,6)16-33-20(4)29/h8,12,22-23H,7,9-11,13-16H2,1-6H3/b17-12+/t22-,23+,25+,26+/m1/s1
InChIKeyQCUWSJLOVAEKSM-RTCTZIPZSA-N
XLogP4.34
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-5-[(1S,4aS,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 163044346
[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
CID 162876763
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
CID 99770563
[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 10601684
3-[[(2S,4aS,5R,8aS)-1,1,4a,6-tetramethyl-5-[(E)-3-methyl-5-[(3S)-3-methylpentanoyl]oxypent-3-enyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid
CID 162963458
methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
CID 11407076
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 6440360

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 163028660) is [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@H]1C(COC(C)=O)=CC[C@H]2[C@@]1(C)CCC(=O)[C@@]2(C)COC(C)=O.
What is the InChIKey of [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is QCUWSJLOVAEKSM-RTCTZIPZSA-N. The full InChI is InChI=1S/C26H38O7/c1-17(12-14-31-18(2)27)7-9-22-21(15-32-19(3)28)8-10-23-25(22,5)13-11-24(30)26(23,6)16-33-20(4)29/h8,12,22-23H,7,9-11,13-16H2,1-6H3/b17-12+/t22-,23+,25+,26+/m1/s1.
What are the key properties of [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 462.58 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 163028660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).