(1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione

C22H15ClO7 — CID 177395800

IUPAC(1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione
SMILESCOCOc1c(Cl)cc2c3c1C(=O)C=C[C@@]31Oc3ccc(O)c4c3C2(CCC4=O)O1
InChIInChI=1S/C22H15ClO7/c1-27-9-28-20-11(23)8-10-18-17(20)14(26)5-7-22(18)29-15-3-2-12(24)16-13(25)4-6-21(10,30-22)19(15)16/h2-3,5,7-8,24H,4,6,9H2,1H3/t21?,22-/m0/s1
InChIKeyPWJYFNDKBSQGSV-KEKNWZKVSA-N
MW426.81 g/mol
LogP3.58
Rot. Bonds3

About (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione

(1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione (PubChem CID 177395800) has the molecular formula C22H15ClO7 and a molecular weight of 426.81 g/mol. Its IUPAC name is (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione.

Molecular Properties

Compound Name(1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione
PubChem CID177395800
Molecular FormulaC22H15ClO7
Molecular Weight426.81 g/mol
Exact Mass426.05
IUPAC Name(1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione
SMILESCOCOc1c(Cl)cc2c3c1C(=O)C=C[C@@]31Oc3ccc(O)c4c3C2(CCC4=O)O1
InChIInChI=1S/C22H15ClO7/c1-27-9-28-20-11(23)8-10-18-17(20)14(26)5-7-22(18)29-15-3-2-12(24)16-13(25)4-6-21(10,30-22)19(15)16/h2-3,5,7-8,24H,4,6,9H2,1H3/t21?,22-/m0/s1
InChIKeyPWJYFNDKBSQGSV-KEKNWZKVSA-N
XLogP3.58
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione with MolForge

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Related Compounds

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CID 11441177
8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
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(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaene-5,15-dione
CID 10316560
1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione
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5-hydroxy-2,3-dihydrochromen-4-one;5-(methoxymethoxy)-2,3-dihydrochromen-4-one;5-(methoxymethoxy)-4-methylidene-2,3-dihydrochromene;5-(methoxymethoxy)spiro[2,3-dihydrochromene-4,1'-cyclopropane];spiro[2,3-dihydrochromene-4,1'-cyclopropane]-5-ol
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4-chloro-7-hydroxy-2,3-dihydroinden-1-one
CID 12857254
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CID 23577119
9-chloro-7-(methoxymethoxy)-3,4-dihydro-2H-acridin-1-one
CID 144887069
1,4-dichloro-2-(methoxymethoxy)-3-methylbenzene
CID 164512715
(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-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 132522276
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Frequently Asked Questions

What is the IUPAC name of (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione?
The IUPAC name of (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione (CID 177395800) is (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione.
What is the SMILES notation for (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione?
The canonical SMILES for (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione is COCOc1c(Cl)cc2c3c1C(=O)C=C[C@@]31Oc3ccc(O)c4c3C2(CCC4=O)O1.
What is the InChIKey of (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione?
The InChIKey is PWJYFNDKBSQGSV-KEKNWZKVSA-N. The full InChI is InChI=1S/C22H15ClO7/c1-27-9-28-20-11(23)8-10-18-17(20)14(26)5-7-22(18)29-15-3-2-12(24)16-13(25)4-6-21(10,30-22)19(15)16/h2-3,5,7-8,24H,4,6,9H2,1H3/t21?,22-/m0/s1.
What are the key properties of (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione?
(1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione has a molecular weight of 426.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-chloro-6-hydroxy-15-(methoxymethoxy)-2,20-dioxahexacyclo[9.8.1.11,12.13,7.011,22.016,21]docosa-3(22),4,6,12,14,16(21),18-heptaene-8,17-dione is sourced from PubChem (CID 177395800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).