(4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol

C17H28O5 — CID 11045202

IUPAC(4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol
SMILESC=CC[C@H]1CC[C@](C)(O)[C@@]2(CC[C@@]3(CCC[C@@H](CO)O3)O2)O1
InChIInChI=1S/C17H28O5/c1-3-5-13-7-9-15(2,19)17(21-13)11-10-16(22-17)8-4-6-14(12-18)20-16/h3,13-14,18-19H,1,4-12H2,2H3/t13-,14-,15-,16+,17-/m0/s1
InChIKeyYITWIDOMLUNKEK-VIQHNZTISA-N
MW312.41 g/mol
LogP2.26
Rot. Bonds3

About (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol

(4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol (PubChem CID 11045202) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol.

Molecular Properties

Compound Name(4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol
PubChem CID11045202
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol
SMILESC=CC[C@H]1CC[C@](C)(O)[C@@]2(CC[C@@]3(CCC[C@@H](CO)O3)O2)O1
InChIInChI=1S/C17H28O5/c1-3-5-13-7-9-15(2,19)17(21-13)11-10-16(22-17)8-4-6-14(12-18)20-16/h3,13-14,18-19H,1,4-12H2,2H3/t13-,14-,15-,16+,17-/m0/s1
InChIKeyYITWIDOMLUNKEK-VIQHNZTISA-N
XLogP2.26
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
The IUPAC name of (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol (CID 11045202) is (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol.
What is the SMILES notation for (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
The canonical SMILES for (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol is C=CC[C@H]1CC[C@](C)(O)[C@@]2(CC[C@@]3(CCC[C@@H](CO)O3)O2)O1.
What is the InChIKey of (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
The InChIKey is YITWIDOMLUNKEK-VIQHNZTISA-N. The full InChI is InChI=1S/C17H28O5/c1-3-5-13-7-9-15(2,19)17(21-13)11-10-16(22-17)8-4-6-14(12-18)20-16/h3,13-14,18-19H,1,4-12H2,2H3/t13-,14-,15-,16+,17-/m0/s1.
What are the key properties of (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
(4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol has a molecular weight of 312.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,8S,10R,13S)-4-(hydroxymethyl)-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol is sourced from PubChem (CID 11045202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).