[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate

C26H40O6 — CID 162907155

IUPAC[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(C)=O)=CCC[C@H]12)COC(C)=O
InChIInChI=1S/C26H40O6/c1-18-10-13-26(6)23(17-32-21(4)29)8-7-9-24(26)25(18,5)14-11-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,18,24H,7,9-11,13-17H2,1-6H3/b22-12-/t18-,24-,25+,26+/m1/s1
InChIKeyTYVLZGIMHLUVRG-OUVCVVHRSA-N
MW448.60 g/mol
LogP5.16
Rot. Bonds9

About [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate

[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate (PubChem CID 162907155) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
PubChem CID162907155
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(C)=O)=CCC[C@H]12)COC(C)=O
InChIInChI=1S/C26H40O6/c1-18-10-13-26(6)23(17-32-21(4)29)8-7-9-24(26)25(18,5)14-11-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,18,24H,7,9-11,13-17H2,1-6H3/b22-12-/t18-,24-,25+,26+/m1/s1
InChIKeyTYVLZGIMHLUVRG-OUVCVVHRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The IUPAC name of [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate (CID 162907155) is [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate.
What is the SMILES notation for [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The canonical SMILES for [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate is CC(=O)OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(C)=O)=CCC[C@H]12)COC(C)=O.
What is the InChIKey of [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The InChIKey is TYVLZGIMHLUVRG-OUVCVVHRSA-N. The full InChI is InChI=1S/C26H40O6/c1-18-10-13-26(6)23(17-32-21(4)29)8-7-9-24(26)25(18,5)14-11-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,18,24H,7,9-11,13-17H2,1-6H3/b22-12-/t18-,24-,25+,26+/m1/s1.
What are the key properties of [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-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,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate is sourced from PubChem (CID 162907155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).