prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C38H54O13 — CID 71313096

IUPACprop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)O[C@@H](C/C=C/C(=O)O[C@@H]1OC(C(=O)OCC=C)[C@@H](O)C(O)C1O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C38H54O13/c1-8-18-46-34(43)33-31(41)30(40)32(42)35(51-33)50-28(39)13-11-12-25(48-37(45)47-19-9-2)16-17-26-23(5)14-15-24-20-22(4)21-27(29(24)26)49-36(44)38(6,7)10-3/h8-9,11,13-15,20,22-23,25-27,29-33,35,40-42H,1-2,10,12,16-19,21H2,3-7H3/b13-11+/t22-,23-,25-,26-,27-,29-,30?,31-,32?,33?,35+/m0/s1
InChIKeyHENYZQSHYRABDK-UBIDPDISSA-N
MW718.84 g/mol
LogP4.25
Rot. Bonds16

About prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 71313096) has the molecular formula C38H54O13 and a molecular weight of 718.84 g/mol. Its IUPAC name is prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID71313096
Molecular FormulaC38H54O13
Molecular Weight718.84 g/mol
Exact Mass718.36
IUPAC Nameprop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)O[C@@H](C/C=C/C(=O)O[C@@H]1OC(C(=O)OCC=C)[C@@H](O)C(O)C1O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C38H54O13/c1-8-18-46-34(43)33-31(41)30(40)32(42)35(51-33)50-28(39)13-11-12-25(48-37(45)47-19-9-2)16-17-26-23(5)14-15-24-20-22(4)21-27(29(24)26)49-36(44)38(6,7)10-3/h8-9,11,13-15,20,22-23,25-27,29-33,35,40-42H,1-2,10,12,16-19,21H2,3-7H3/b13-11+/t22-,23-,25-,26-,27-,29-,30?,31-,32?,33?,35+/m0/s1
InChIKeyHENYZQSHYRABDK-UBIDPDISSA-N
XLogP4.25
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 71313096) is prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)O[C@@H](C/C=C/C(=O)O[C@@H]1OC(C(=O)OCC=C)[C@@H](O)C(O)C1O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C.
What is the InChIKey of prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is HENYZQSHYRABDK-UBIDPDISSA-N. The full InChI is InChI=1S/C38H54O13/c1-8-18-46-34(43)33-31(41)30(40)32(42)35(51-33)50-28(39)13-11-12-25(48-37(45)47-19-9-2)16-17-26-23(5)14-15-24-20-22(4)21-27(29(24)26)49-36(44)38(6,7)10-3/h8-9,11,13-15,20,22-23,25-27,29-33,35,40-42H,1-2,10,12,16-19,21H2,3-7H3/b13-11+/t22-,23-,25-,26-,27-,29-,30?,31-,32?,33?,35+/m0/s1.
What are the key properties of prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 718.84 g/mol, XLogP of 4.25, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,6S)-6-[(E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-prop-2-enoxycarbonyloxyhept-2-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 71313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).