11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione

C25H31ClO6 — CID 162815906

IUPAC11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
SMILESCC1Cc2c3c(c(Cl)c(O)c2C(=O)O1)OC1(C)C(O)CC2C(C)(C)C(=O)CCC2(C)C1C3
InChIInChI=1S/C25H31ClO6/c1-11-8-12-13-9-15-24(4)7-6-16(27)23(2,3)14(24)10-17(28)25(15,5)32-21(13)19(26)20(29)18(12)22(30)31-11/h11,14-15,17,28-29H,6-10H2,1-5H3
InChIKeyJNXFWWUYFSVCSO-UHFFFAOYSA-N
MW462.97 g/mol
LogP4.23
Rot. Bonds

About 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione

11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione (PubChem CID 162815906) has the molecular formula C25H31ClO6 and a molecular weight of 462.97 g/mol. Its IUPAC name is 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione.

Molecular Properties

Compound Name11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
PubChem CID162815906
Molecular FormulaC25H31ClO6
Molecular Weight462.97 g/mol
Exact Mass462.18
IUPAC Name11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
SMILESCC1Cc2c3c(c(Cl)c(O)c2C(=O)O1)OC1(C)C(O)CC2C(C)(C)C(=O)CCC2(C)C1C3
InChIInChI=1S/C25H31ClO6/c1-11-8-12-13-9-15-24(4)7-6-16(27)23(2,3)14(24)10-17(28)25(15,5)32-21(13)19(26)20(29)18(12)22(30)31-11/h11,14-15,17,28-29H,6-10H2,1-5H3
InChIKeyJNXFWWUYFSVCSO-UHFFFAOYSA-N
XLogP4.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
The IUPAC name of 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione (CID 162815906) is 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione.
What is the SMILES notation for 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
The canonical SMILES for 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione is CC1Cc2c3c(c(Cl)c(O)c2C(=O)O1)OC1(C)C(O)CC2C(C)(C)C(=O)CCC2(C)C1C3.
What is the InChIKey of 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
The InChIKey is JNXFWWUYFSVCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO6/c1-11-8-12-13-9-15-24(4)7-6-16(27)23(2,3)14(24)10-17(28)25(15,5)32-21(13)19(26)20(29)18(12)22(30)31-11/h11,14-15,17,28-29H,6-10H2,1-5H3.
What are the key properties of 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione has a molecular weight of 462.97 g/mol, XLogP of 4.23, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione is sourced from PubChem (CID 162815906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).