(1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

C22H17ClO8 — CID 132522277

IUPAC(1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCO[C@@H]1[C@H](Cl)C(=O)c2c(O)ccc3c2[C@@]12Oc1cccc4c1[C@](O3)(O2)[C@H](OC)CC4=O
InChIInChI=1S/C22H17ClO8/c1-27-14-8-11(25)9-4-3-5-12-16(9)21(14)29-13-7-6-10(24)15-17(13)22(30-12,31-21)20(28-2)18(23)19(15)26/h3-7,14,18,20,24H,8H2,1-2H3/t14-,18-,20-,21-,22+/m1/s1
InChIKeyBZDPAFWDOHFSJX-ZDAMRSHRSA-N
MW444.82 g/mol
LogP2.62
Rot. Bonds2

About (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

(1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (PubChem CID 132522277) has the molecular formula C22H17ClO8 and a molecular weight of 444.82 g/mol. Its IUPAC name is (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.

Molecular Properties

Compound Name(1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
PubChem CID132522277
Molecular FormulaC22H17ClO8
Molecular Weight444.82 g/mol
Exact Mass444.06
IUPAC Name(1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCO[C@@H]1[C@H](Cl)C(=O)c2c(O)ccc3c2[C@@]12Oc1cccc4c1[C@](O3)(O2)[C@H](OC)CC4=O
InChIInChI=1S/C22H17ClO8/c1-27-14-8-11(25)9-4-3-5-12-16(9)21(14)29-13-7-6-10(24)15-17(13)22(30-12,31-21)20(28-2)18(23)19(15)26/h3-7,14,18,20,24H,8H2,1-2H3/t14-,18-,20-,21-,22+/m1/s1
InChIKeyBZDPAFWDOHFSJX-ZDAMRSHRSA-N
XLogP2.62
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The IUPAC name of (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (CID 132522277) is (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.
What is the SMILES notation for (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The canonical SMILES for (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is CO[C@@H]1[C@H](Cl)C(=O)c2c(O)ccc3c2[C@@]12Oc1cccc4c1[C@](O3)(O2)[C@H](OC)CC4=O.
What is the InChIKey of (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The InChIKey is BZDPAFWDOHFSJX-ZDAMRSHRSA-N. The full InChI is InChI=1S/C22H17ClO8/c1-27-14-8-11(25)9-4-3-5-12-16(9)21(14)29-13-7-6-10(24)15-17(13)22(30-12,31-21)20(28-2)18(23)19(15)26/h3-7,14,18,20,24H,8H2,1-2H3/t14-,18-,20-,21-,22+/m1/s1.
What are the key properties of (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
(1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione has a molecular weight of 444.82 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is sourced from PubChem (CID 132522277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).