[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C26H42O6 — CID 4995573

IUPAC[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESC=CC(C)(CCC1C(C)(OC(C)=O)CC(OC(C)=O)C2C(C)(C)CCCC21C)OC(C)=O
InChIInChI=1S/C26H42O6/c1-10-24(7,31-18(3)28)15-12-21-25(8)14-11-13-23(5,6)22(25)20(30-17(2)27)16-26(21,9)32-19(4)29/h10,20-22H,1,11-16H2,2-9H3
InChIKeyMVDHXJJRAHSUOY-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.38
Rot. Bonds7

About [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 4995573) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID4995573
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESC=CC(C)(CCC1C(C)(OC(C)=O)CC(OC(C)=O)C2C(C)(C)CCCC21C)OC(C)=O
InChIInChI=1S/C26H42O6/c1-10-24(7,31-18(3)28)15-12-21-25(8)14-11-13-23(5,6)22(25)20(30-17(2)27)16-26(21,9)32-19(4)29/h10,20-22H,1,11-16H2,2-9H3
InChIKeyMVDHXJJRAHSUOY-UHFFFAOYSA-N
XLogP5.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Related Compounds

[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 15481336
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
CID 102217379
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484
[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 177429333
[(1R,2R)-2-(3-iodo-4-oxo-3-prop-2-enyloct-7-enyl)-1,3,3-trimethylcyclohexyl] acetate
CID 11733449
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
CID 163061983
(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
CID 69389198
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 102497675

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 4995573) is [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is C=CC(C)(CCC1C(C)(OC(C)=O)CC(OC(C)=O)C2C(C)(C)CCCC21C)OC(C)=O.
What is the InChIKey of [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is MVDHXJJRAHSUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-10-24(7,31-18(3)28)15-12-21-25(8)14-11-13-23(5,6)22(25)20(30-17(2)27)16-26(21,9)32-19(4)29/h10,20-22H,1,11-16H2,2-9H3.
What are the key properties of [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 450.62 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 4995573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).