9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

C29H42O9 — CID 75110842

IUPAC9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILESCC(C)C1CCC(CO)=CC1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21
InChIInChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-20(13-31)27(34)38-15-29(36)8-7-23(17(3)4)24-11-21(26(32)33)14-37-28(35)25(24)29/h9-11,16-17,19,22-25,30-31,36H,5-8,12-15H2,1-4H3,(H,32,33)
InChIKeyRCOCBDNPQGVEDL-UHFFFAOYSA-N
MW534.65 g/mol
LogP2.65
Rot. Bonds9

About 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid (PubChem CID 75110842) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
PubChem CID75110842
Molecular FormulaC29H42O9
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILESCC(C)C1CCC(CO)=CC1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21
InChIInChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-20(13-31)27(34)38-15-29(36)8-7-23(17(3)4)24-11-21(26(32)33)14-37-28(35)25(24)29/h9-11,16-17,19,22-25,30-31,36H,5-8,12-15H2,1-4H3,(H,32,33)
InChIKeyRCOCBDNPQGVEDL-UHFFFAOYSA-N
XLogP2.65
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
The IUPAC name of 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid (CID 75110842) is 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid.
What is the SMILES notation for 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
The canonical SMILES for 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid is CC(C)C1CCC(CO)=CC1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21.
What is the InChIKey of 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
The InChIKey is RCOCBDNPQGVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-20(13-31)27(34)38-15-29(36)8-7-23(17(3)4)24-11-21(26(32)33)14-37-28(35)25(24)29/h9-11,16-17,19,22-25,30-31,36H,5-8,12-15H2,1-4H3,(H,32,33).
What are the key properties of 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid has a molecular weight of 534.65 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-9-[[2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 75110842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).