(1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one

C22H30O6 — CID 45378681

IUPAC(1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one
SMILESC[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4C(=O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12
InChIInChI=1S/C22H30O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-14,16-17,23-24,26H,3,5-11H2,1-2H3/t13-,14-,16+,17-,18-,19+,20-,21+,22+/m0/s1
InChIKeyKBWXJBCGMHNWPD-KPXXVMRZSA-N
MW390.48 g/mol
LogP1.11
Rot. Bonds2

About (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one

(1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one (PubChem CID 45378681) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one.

Molecular Properties

Compound Name(1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one
PubChem CID45378681
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one
SMILESC[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4C(=O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12
InChIInChI=1S/C22H30O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-14,16-17,23-24,26H,3,5-11H2,1-2H3/t13-,14-,16+,17-,18-,19+,20-,21+,22+/m0/s1
InChIKeyKBWXJBCGMHNWPD-KPXXVMRZSA-N
XLogP1.11
TPSA102.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one?
The IUPAC name of (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one (CID 45378681) is (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one.
What is the SMILES notation for (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one?
The canonical SMILES for (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one is C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4C(=O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12.
What is the InChIKey of (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one?
The InChIKey is KBWXJBCGMHNWPD-KPXXVMRZSA-N. The full InChI is InChI=1S/C22H30O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-14,16-17,23-24,26H,3,5-11H2,1-2H3/t13-,14-,16+,17-,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one?
(1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one has a molecular weight of 390.48 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one is sourced from PubChem (CID 45378681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).