4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

C27H42O6 — CID 162846505

IUPAC4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC[C@@H]1CC[C@@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C27H42O6/c1-19(14-17-32-21(3)28)12-15-27(5)22(18-33-25(30)11-10-24(29)31-6)13-16-26(4)20(2)8-7-9-23(26)27/h8,14,22-23H,7,9-13,15-18H2,1-6H3/b19-14+/t22-,23-,26-,27-/m0/s1
InChIKeyWVXVOTBQQPOJFC-INGTVLNBSA-N
MW462.63 g/mol
LogP5.55
Rot. Bonds10

About 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate (PubChem CID 162846505) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
PubChem CID162846505
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC[C@@H]1CC[C@@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C27H42O6/c1-19(14-17-32-21(3)28)12-15-27(5)22(18-33-25(30)11-10-24(29)31-6)13-16-26(4)20(2)8-7-9-23(26)27/h8,14,22-23H,7,9-13,15-18H2,1-6H3/b19-14+/t22-,23-,26-,27-/m0/s1
InChIKeyWVXVOTBQQPOJFC-INGTVLNBSA-N
XLogP5.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.55
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 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate (CID 162846505) is 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC[C@@H]1CC[C@@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CC/C(C)=C/COC(C)=O.
What is the InChIKey of 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
The InChIKey is WVXVOTBQQPOJFC-INGTVLNBSA-N. The full InChI is InChI=1S/C27H42O6/c1-19(14-17-32-21(3)28)12-15-27(5)22(18-33-25(30)11-10-24(29)31-6)13-16-26(4)20(2)8-7-9-23(26)27/h8,14,22-23H,7,9-13,15-18H2,1-6H3/b19-14+/t22-,23-,26-,27-/m0/s1.
What are the key properties of 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 462.63 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 162846505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).