3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid

C32H49ClO12 — CID 163144249

IUPAC3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
SMILESCOC(=O)C1C(C=C(CO)C(=O)OCC2(O)CCC(C(C)C)C(C=C(CO)C(=O)O)C2C(=O)OC)C(C(C)C)CCC1(O)CCl
InChIInChI=1S/C32H49ClO12/c1-17(2)21-7-9-31(41,15-33)25(29(39)43-5)24(21)12-20(14-35)28(38)45-16-32(42)10-8-22(18(3)4)23(26(32)30(40)44-6)11-19(13-34)27(36)37/h11-12,17-18,21-26,34-35,41-42H,7-10,13-16H2,1-6H3,(H,36,37)
InChIKeyKXSAYNFUSAEKGT-UHFFFAOYSA-N
MW661.19 g/mol
LogP2.10
Rot. Bonds13

About 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid

3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid (PubChem CID 163144249) has the molecular formula C32H49ClO12 and a molecular weight of 661.19 g/mol. Its IUPAC name is 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
PubChem CID163144249
Molecular FormulaC32H49ClO12
Molecular Weight661.19 g/mol
Exact Mass660.29
IUPAC Name3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
SMILESCOC(=O)C1C(C=C(CO)C(=O)OCC2(O)CCC(C(C)C)C(C=C(CO)C(=O)O)C2C(=O)OC)C(C(C)C)CCC1(O)CCl
InChIInChI=1S/C32H49ClO12/c1-17(2)21-7-9-31(41,15-33)25(29(39)43-5)24(21)12-20(14-35)28(38)45-16-32(42)10-8-22(18(3)4)23(26(32)30(40)44-6)11-19(13-34)27(36)37/h11-12,17-18,21-26,34-35,41-42H,7-10,13-16H2,1-6H3,(H,36,37)
InChIKeyKXSAYNFUSAEKGT-UHFFFAOYSA-N
XLogP2.10
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.19
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid?
The IUPAC name of 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid (CID 163144249) is 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid?
The canonical SMILES for 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid is COC(=O)C1C(C=C(CO)C(=O)OCC2(O)CCC(C(C)C)C(C=C(CO)C(=O)O)C2C(=O)OC)C(C(C)C)CCC1(O)CCl.
What is the InChIKey of 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid?
The InChIKey is KXSAYNFUSAEKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49ClO12/c1-17(2)21-7-9-31(41,15-33)25(29(39)43-5)24(21)12-20(14-35)28(38)45-16-32(42)10-8-22(18(3)4)23(26(32)30(40)44-6)11-19(13-34)27(36)37/h11-12,17-18,21-26,34-35,41-42H,7-10,13-16H2,1-6H3,(H,36,37).
What are the key properties of 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid?
3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid has a molecular weight of 661.19 g/mol, XLogP of 2.10, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid is sourced from PubChem (CID 163144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).