(Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol

C22H38O5 — CID 134940033

IUPAC(Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol
SMILESC=CCCC[C@H](O)C[C@@H]1CCC2(CCC(C)C([C@H](O)C/C=C\CCO)O2)O1
InChIInChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19-12-14-22(26-19)13-11-17(2)21(27-22)20(25)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3/b7-5-/t17?,18-,19-,20+,21?,22?/m0/s1
InChIKeyUFINFOBIPVLSLP-AJJQKVFSSA-N
MW382.54 g/mol
LogP3.47
Rot. Bonds11

About (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol

(Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol (PubChem CID 134940033) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol.

Molecular Properties

Compound Name(Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol
PubChem CID134940033
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol
SMILESC=CCCC[C@H](O)C[C@@H]1CCC2(CCC(C)C([C@H](O)C/C=C\CCO)O2)O1
InChIInChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19-12-14-22(26-19)13-11-17(2)21(27-22)20(25)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3/b7-5-/t17?,18-,19-,20+,21?,22?/m0/s1
InChIKeyUFINFOBIPVLSLP-AJJQKVFSSA-N
XLogP3.47
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol?
The IUPAC name of (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol (CID 134940033) is (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol.
What is the SMILES notation for (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol?
The canonical SMILES for (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol is C=CCCC[C@H](O)C[C@@H]1CCC2(CCC(C)C([C@H](O)C/C=C\CCO)O2)O1.
What is the InChIKey of (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol?
The InChIKey is UFINFOBIPVLSLP-AJJQKVFSSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19-12-14-22(26-19)13-11-17(2)21(27-22)20(25)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3/b7-5-/t17?,18-,19-,20+,21?,22?/m0/s1.
What are the key properties of (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol?
(Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol has a molecular weight of 382.54 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol is sourced from PubChem (CID 134940033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).