9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one

C23H32O5 — CID 578883

IUPAC9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one
SMILESCC1=CC23C(=O)C(C=C(CO)C(O)C24OC(C)(C)OC14)C1C(CC3C)C1(C)C
InChIInChI=1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)26)8-13(10-24)17(25)23(22)19(11)27-21(5,6)28-23/h8-9,12,14-17,19,24-25H,7,10H2,1-6H3
InChIKeyGPEOYGNGCJGFSP-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.61
Rot. Bonds1

About 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one

9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one (PubChem CID 578883) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one.

Molecular Properties

Compound Name9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one
PubChem CID578883
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one
SMILESCC1=CC23C(=O)C(C=C(CO)C(O)C24OC(C)(C)OC14)C1C(CC3C)C1(C)C
InChIInChI=1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)26)8-13(10-24)17(25)23(22)19(11)27-21(5,6)28-23/h8-9,12,14-17,19,24-25H,7,10H2,1-6H3
InChIKeyGPEOYGNGCJGFSP-UHFFFAOYSA-N
XLogP2.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
The IUPAC name of 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one (CID 578883) is 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one.
What is the SMILES notation for 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
The canonical SMILES for 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one is CC1=CC23C(=O)C(C=C(CO)C(O)C24OC(C)(C)OC14)C1C(CC3C)C1(C)C.
What is the InChIKey of 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
The InChIKey is GPEOYGNGCJGFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)26)8-13(10-24)17(25)23(22)19(11)27-21(5,6)28-23/h8-9,12,14-17,19,24-25H,7,10H2,1-6H3.
What are the key properties of 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one has a molecular weight of 388.50 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-(hydroxymethyl)-3,6,6,14,14,17-hexamethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one is sourced from PubChem (CID 578883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).