[(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate

C23H38O7 — CID 145466957

IUPAC[(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
SMILESCO[C@H]1[C@H](C)C[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C23H38O7/c1-12-9-13(2)19(27-8)16(5)22(26)29-17(6)14(3)20(30-18(7)24)15(4)21(25)23(10-12)11-28-23/h12-17,19-20H,9-11H2,1-8H3/t12-,13-,14+,15-,16-,17-,19+,20+,23-/m1/s1
InChIKeyXQAMOLMLWUJOJU-YVGCMVTLSA-N
MW426.55 g/mol
LogP3.18
Rot. Bonds2

About [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate

[(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate (PubChem CID 145466957) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
PubChem CID145466957
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name[(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
SMILESCO[C@H]1[C@H](C)C[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C23H38O7/c1-12-9-13(2)19(27-8)16(5)22(26)29-17(6)14(3)20(30-18(7)24)15(4)21(25)23(10-12)11-28-23/h12-17,19-20H,9-11H2,1-8H3/t12-,13-,14+,15-,16-,17-,19+,20+,23-/m1/s1
InChIKeyXQAMOLMLWUJOJU-YVGCMVTLSA-N
XLogP3.18
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?
The IUPAC name of [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate (CID 145466957) is [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate.
What is the SMILES notation for [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?
The canonical SMILES for [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate is CO[C@H]1[C@H](C)C[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C.
What is the InChIKey of [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?
The InChIKey is XQAMOLMLWUJOJU-YVGCMVTLSA-N. The full InChI is InChI=1S/C23H38O7/c1-12-9-13(2)19(27-8)16(5)22(26)29-17(6)14(3)20(30-18(7)24)15(4)21(25)23(10-12)11-28-23/h12-17,19-20H,9-11H2,1-8H3/t12-,13-,14+,15-,16-,17-,19+,20+,23-/m1/s1.
What are the key properties of [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate?
[(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate has a molecular weight of 426.55 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,7R,8S,9R,12R,13S,14S,15R)-8-methoxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate is sourced from PubChem (CID 145466957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).