(E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol

C22H40O5 — CID 44564522

IUPAC(E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O)C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)CO)O2
InChIInChI=1S/C22H40O5/c1-6-14(2)21-16(4)9-10-22(27-21)12-18(24)11-19(26-22)8-7-15(3)20(25)17(5)13-23/h7,14,16-21,23-25H,6,8-13H2,1-5H3/b15-7+/t14-,16-,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyKHMIKNKXBXQODQ-LITABXFQSA-N
MW384.56 g/mol
LogP3.41
Rot. Bonds7

About (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol

(E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol (PubChem CID 44564522) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol
PubChem CID44564522
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name(E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O)C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)CO)O2
InChIInChI=1S/C22H40O5/c1-6-14(2)21-16(4)9-10-22(27-21)12-18(24)11-19(26-22)8-7-15(3)20(25)17(5)13-23/h7,14,16-21,23-25H,6,8-13H2,1-5H3/b15-7+/t14-,16-,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyKHMIKNKXBXQODQ-LITABXFQSA-N
XLogP3.41
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol?
The IUPAC name of (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol (CID 44564522) is (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol is CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O)C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)CO)O2.
What is the InChIKey of (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol?
The InChIKey is KHMIKNKXBXQODQ-LITABXFQSA-N. The full InChI is InChI=1S/C22H40O5/c1-6-14(2)21-16(4)9-10-22(27-21)12-18(24)11-19(26-22)8-7-15(3)20(25)17(5)13-23/h7,14,16-21,23-25H,6,8-13H2,1-5H3/b15-7+/t14-,16-,17-,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol?
(E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol has a molecular weight of 384.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-6-[(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-ene-1,3-diol is sourced from PubChem (CID 44564522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).