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

C25H40O5 — CID 163193448

IUPAC[(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
SMILESCO[C@@H]1C=C(C)[C@]2(C)CC[C@@H](C)[C@](C)(CC/C(=C\COC(C)=O)COC(C)=O)[C@H]2C1
InChIInChI=1S/C25H40O5/c1-17-8-11-25(6)18(2)14-22(28-7)15-23(25)24(17,5)12-9-21(16-30-20(4)27)10-13-29-19(3)26/h10,14,17,22-23H,8-9,11-13,15-16H2,1-7H3/b21-10+/t17-,22-,23-,24+,25+/m1/s1
InChIKeyPHTFVFDGQMBALN-DSBFQNMYSA-N
MW420.59 g/mol
LogP5.24
Rot. Bonds8

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

[(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate (PubChem CID 163193448) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
PubChem CID163193448
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
SMILESCO[C@@H]1C=C(C)[C@]2(C)CC[C@@H](C)[C@](C)(CC/C(=C\COC(C)=O)COC(C)=O)[C@H]2C1
InChIInChI=1S/C25H40O5/c1-17-8-11-25(6)18(2)14-22(28-7)15-23(25)24(17,5)12-9-21(16-30-20(4)27)10-13-29-19(3)26/h10,14,17,22-23H,8-9,11-13,15-16H2,1-7H3/b21-10+/t17-,22-,23-,24+,25+/m1/s1
InChIKeyPHTFVFDGQMBALN-DSBFQNMYSA-N
XLogP5.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate (CID 163193448) is [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate is CO[C@@H]1C=C(C)[C@]2(C)CC[C@@H](C)[C@](C)(CC/C(=C\COC(C)=O)COC(C)=O)[C@H]2C1.
What is the InChIKey of [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The InChIKey is PHTFVFDGQMBALN-DSBFQNMYSA-N. The full InChI is InChI=1S/C25H40O5/c1-17-8-11-25(6)18(2)14-22(28-7)15-23(25)24(17,5)12-9-21(16-30-20(4)27)10-13-29-19(3)26/h10,14,17,22-23H,8-9,11-13,15-16H2,1-7H3/b21-10+/t17-,22-,23-,24+,25+/m1/s1.
What are the key properties of [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
[(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate has a molecular weight of 420.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate is sourced from PubChem (CID 163193448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).