(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

C30H41ClO10 — CID 155518753

IUPAC(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@@H](C(C)C)CC[C@@](O)(CCl)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
InChIInChI=1S/C30H41ClO10/c1-15(2)19-5-7-29(37,13-31)23-22(19)10-18(12-40-27(23)35)26(34)41-14-30(38)8-6-20(16(3)4)21-9-17(25(32)33)11-39-28(36)24(21)30/h9-10,15-16,19-24,37-38H,5-8,11-14H2,1-4H3,(H,32,33)/t19-,20-,21-,22-,23-,24-,29-,30-/m1/s1
InChIKeyFIEQQNHDRLOILS-HTJWLFBRSA-N
MW597.10 g/mol
LogP2.88
Rot. Bonds7

About (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid (PubChem CID 155518753) has the molecular formula C30H41ClO10 and a molecular weight of 597.10 g/mol. Its IUPAC name is (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
PubChem CID155518753
Molecular FormulaC30H41ClO10
Molecular Weight597.10 g/mol
Exact Mass596.24
IUPAC Name(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@@H](C(C)C)CC[C@@](O)(CCl)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
InChIInChI=1S/C30H41ClO10/c1-15(2)19-5-7-29(37,13-31)23-22(19)10-18(12-40-27(23)35)26(34)41-14-30(38)8-6-20(16(3)4)21-9-17(25(32)33)11-39-28(36)24(21)30/h9-10,15-16,19-24,37-38H,5-8,11-14H2,1-4H3,(H,32,33)/t19-,20-,21-,22-,23-,24-,29-,30-/m1/s1
InChIKeyFIEQQNHDRLOILS-HTJWLFBRSA-N
XLogP2.88
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.10
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
The IUPAC name of (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid (CID 155518753) is (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid.
What is the SMILES notation for (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
The canonical SMILES for (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid is CC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@@H](C(C)C)CC[C@@](O)(CCl)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12.
What is the InChIKey of (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
The InChIKey is FIEQQNHDRLOILS-HTJWLFBRSA-N. The full InChI is InChI=1S/C30H41ClO10/c1-15(2)19-5-7-29(37,13-31)23-22(19)10-18(12-40-27(23)35)26(34)41-14-30(38)8-6-20(16(3)4)21-9-17(25(32)33)11-39-28(36)24(21)30/h9-10,15-16,19-24,37-38H,5-8,11-14H2,1-4H3,(H,32,33)/t19-,20-,21-,22-,23-,24-,29-,30-/m1/s1.
What are the key properties of (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid?
(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid has a molecular weight of 597.10 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 155518753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).