(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

C20H34O7 — CID 14139763

IUPAC(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10+,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1
InChIKeyPFDLUBNRHMFBGI-JQCANUMFSA-N
MW386.49 g/mol
LogP0.92
Rot. Bonds

About (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (PubChem CID 14139763) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.

Molecular Properties

Compound Name(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
PubChem CID14139763
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10+,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1
InChIKeyPFDLUBNRHMFBGI-JQCANUMFSA-N
XLogP0.92
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?
The IUPAC name of (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (CID 14139763) is (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione.
What is the SMILES notation for (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?
The canonical SMILES for (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is C[C@@H]1[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?
The InChIKey is PFDLUBNRHMFBGI-JQCANUMFSA-N. The full InChI is InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10+,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1.
What are the key properties of (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?
(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione has a molecular weight of 386.49 g/mol, XLogP of 0.92, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is sourced from PubChem (CID 14139763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).