[(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane

C36H54O9 — CID 144683082

About [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane

[(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane (PubChem CID 144683082) has the molecular formula C36H54O9 and a molecular weight of 630.82 g/mol. Its IUPAC name is [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane.

Molecular Properties

• Compound Name: [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane
• PubChem CID: 144683082
• Molecular Formula: C36H54O9
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.38
• IUPAC Name: [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane
• SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)COC3C2[C@@]1(C)[C@@H](CC(=O)OC)[C@]1(C)C2=C(C)C(C4CCOC4)C[C@H]2O[C@H]31.CC
• InChI: InChI=1S/C34H48O9.C2H6/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34;1-2/h9,20-25,28-30H,10-16H2,1-8H3;1-2H3/b17-9+;/t20?,21?,22-,23-,24-,25+,28?,29?,30-,32-,33+,34-;/m1./s1
• InChIKey: KTSSSLFUPFCLNG-CRIRIMNDSA-N
• XLogP: 5.59
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane?

The IUPAC name of [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane (CID 144683082) is [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane.

What is the SMILES notation for [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane?

The canonical SMILES for [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane is C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)COC3C2[C@@]1(C)[C@@H](CC(=O)OC)[C@]1(C)C2=C(C)C(C4CCOC4)C[C@H]2O[C@H]31.CC.

What is the InChIKey of [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane?

The InChIKey is KTSSSLFUPFCLNG-CRIRIMNDSA-N. The full InChI is InChI=1S/C34H48O9.C2H6/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34;1-2/h9,20-25,28-30H,10-16H2,1-8H3;1-2H3/b17-9+;/t20?,21?,22-,23-,24-,25+,28?,29?,30-,32-,33+,34-;/m1./s1.

What are the key properties of [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane?

[(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane has a molecular weight of 630.82 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane is sourced from PubChem (CID 144683082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).