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

C23H40O7 — CID 122595078

IUPAC(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
SMILESCO[C@@H]1[C@@H](C)[C@H](OC)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC)[C@@H](C)C(=O)[C@]2(CO2)C[C@@H]1C
InChIInChI=1S/C23H40O7/c1-12-10-23(11-29-23)21(24)15(4)19(27-8)13(2)17(6)30-22(25)16(5)20(28-9)14(3)18(12)26-7/h12-20H,10-11H2,1-9H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,23+/m0/s1
InChIKeySNALGIPTUUZVCZ-PUEPCJLBSA-N
MW428.57 g/mol
LogP2.89
Rot. Bonds3

About (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-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-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (PubChem CID 122595078) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-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-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
PubChem CID122595078
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Name(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
SMILESCO[C@@H]1[C@@H](C)[C@H](OC)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC)[C@@H](C)C(=O)[C@]2(CO2)C[C@@H]1C
InChIInChI=1S/C23H40O7/c1-12-10-23(11-29-23)21(24)15(4)19(27-8)13(2)17(6)30-22(25)16(5)20(28-9)14(3)18(12)26-7/h12-20H,10-11H2,1-9H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,23+/m0/s1
InChIKeySNALGIPTUUZVCZ-PUEPCJLBSA-N
XLogP2.89
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.89
H-Bond Donors ≤ 50
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-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-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-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione (CID 122595078) is (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-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-trimethoxy-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-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is CO[C@@H]1[C@@H](C)[C@H](OC)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC)[C@@H](C)C(=O)[C@]2(CO2)C[C@@H]1C.
What is the InChIKey of (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione?
The InChIKey is SNALGIPTUUZVCZ-PUEPCJLBSA-N. The full InChI is InChI=1S/C23H40O7/c1-12-10-23(11-29-23)21(24)15(4)19(27-8)13(2)17(6)30-22(25)16(5)20(28-9)14(3)18(12)26-7/h12-20H,10-11H2,1-9H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,23+/m0/s1.
What are the key properties of (3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6,8,14-trimethoxy-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-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione has a molecular weight of 428.57 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 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-trimethoxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione is sourced from PubChem (CID 122595078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).