[(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

C26H40O6 — CID 163044346

IUPAC[(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
SMILESCC(=O)OC/C=C(/CC[C@@H]1C(COC(C)=O)=CC[C@H]2C(C)(C)CCC[C@@]12C)COC(C)=O
InChIInChI=1S/C26H40O6/c1-18(27)30-15-12-21(16-31-19(2)28)8-10-23-22(17-32-20(3)29)9-11-24-25(4,5)13-7-14-26(23,24)6/h9,12,23-24H,7-8,10-11,13-17H2,1-6H3/b21-12-/t23-,24+,26+/m1/s1
InChIKeyPUQJNULVCTWMIY-BXRQDBBSSA-N
MW448.60 g/mol
LogP5.16
Rot. Bonds9

About [(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

[(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 (PubChem CID 163044346) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163044346
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(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
SMILESCC(=O)OC/C=C(/CC[C@@H]1C(COC(C)=O)=CC[C@H]2C(C)(C)CCC[C@@]12C)COC(C)=O
InChIInChI=1S/C26H40O6/c1-18(27)30-15-12-21(16-31-19(2)28)8-10-23-22(17-32-20(3)29)9-11-24-25(4,5)13-7-14-26(23,24)6/h9,12,23-24H,7-8,10-11,13-17H2,1-6H3/b21-12-/t23-,24+,26+/m1/s1
InChIKeyPUQJNULVCTWMIY-BXRQDBBSSA-N
XLogP5.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.16
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 [(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 with MolForge

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Related Compounds

[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
[(Z)-5-(3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 23757246
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785
[(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
[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
(Z)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 162879709
[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea
CID 7662094

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC/C=C(/CC[C@@H]1C(COC(C)=O)=CC[C@H]2C(C)(C)CCC[C@@]12C)COC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PUQJNULVCTWMIY-BXRQDBBSSA-N. The full InChI is InChI=1S/C26H40O6/c1-18(27)30-15-12-21(16-31-19(2)28)8-10-23-22(17-32-20(3)29)9-11-24-25(4,5)13-7-14-26(23,24)6/h9,12,23-24H,7-8,10-11,13-17H2,1-6H3/b21-12-/t23-,24+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163044346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).