(2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol

C24H36O6 — CID 11189337

IUPAC(2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol
SMILESC=C(CC)C[C@@H]1C[C@H](OC)C[C@]2(C[C@@H](O)C[C@H](COCc3ccc(OC)cc3)O2)O1
InChIInChI=1S/C24H36O6/c1-5-17(2)10-21-12-22(27-4)14-24(29-21)13-19(25)11-23(30-24)16-28-15-18-6-8-20(26-3)9-7-18/h6-9,19,21-23,25H,2,5,10-16H2,1,3-4H3/t19-,21+,22-,23+,24+/m0/s1
InChIKeyANVNQAXXZRNGES-LKAHAZCJSA-N
MW420.55 g/mol
LogP4.00
Rot. Bonds9

About (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol

(2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol (PubChem CID 11189337) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol
PubChem CID11189337
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol
SMILESC=C(CC)C[C@@H]1C[C@H](OC)C[C@]2(C[C@@H](O)C[C@H](COCc3ccc(OC)cc3)O2)O1
InChIInChI=1S/C24H36O6/c1-5-17(2)10-21-12-22(27-4)14-24(29-21)13-19(25)11-23(30-24)16-28-15-18-6-8-20(26-3)9-7-18/h6-9,19,21-23,25H,2,5,10-16H2,1,3-4H3/t19-,21+,22-,23+,24+/m0/s1
InChIKeyANVNQAXXZRNGES-LKAHAZCJSA-N
XLogP4.00
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol (CID 11189337) is (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol is C=C(CC)C[C@@H]1C[C@H](OC)C[C@]2(C[C@@H](O)C[C@H](COCc3ccc(OC)cc3)O2)O1.
What is the InChIKey of (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
The InChIKey is ANVNQAXXZRNGES-LKAHAZCJSA-N. The full InChI is InChI=1S/C24H36O6/c1-5-17(2)10-21-12-22(27-4)14-24(29-21)13-19(25)11-23(30-24)16-28-15-18-6-8-20(26-3)9-7-18/h6-9,19,21-23,25H,2,5,10-16H2,1,3-4H3/t19-,21+,22-,23+,24+/m0/s1.
What are the key properties of (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
(2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol has a molecular weight of 420.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,8R,10S)-10-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-8-(2-methylidenebutyl)-1,7-dioxaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 11189337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).