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

C18H32O5 — CID 134940034

IUPAC(1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol
SMILESC=CCCC[C@H](O)C[C@@H]1CCC2(CCC(C)C([C@H](O)CO)O2)O1
InChIInChI=1S/C18H32O5/c1-3-4-5-6-14(20)11-15-8-10-18(22-15)9-7-13(2)17(23-18)16(21)12-19/h3,13-17,19-21H,1,4-12H2,2H3/t13?,14-,15-,16+,17?,18?/m0/s1
InChIKeyJJQAEHCICGBCHN-PJTNKTBMSA-N
MW328.45 g/mol
LogP2.14
Rot. Bonds8

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

(1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol (PubChem CID 134940034) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol
PubChem CID134940034
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol
SMILESC=CCCC[C@H](O)C[C@@H]1CCC2(CCC(C)C([C@H](O)CO)O2)O1
InChIInChI=1S/C18H32O5/c1-3-4-5-6-14(20)11-15-8-10-18(22-15)9-7-13(2)17(23-18)16(21)12-19/h3,13-17,19-21H,1,4-12H2,2H3/t13?,14-,15-,16+,17?,18?/m0/s1
InChIKeyJJQAEHCICGBCHN-PJTNKTBMSA-N
XLogP2.14
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.14
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 (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol (CID 134940034) is (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol is C=CCCC[C@H](O)C[C@@H]1CCC2(CCC(C)C([C@H](O)CO)O2)O1.
What is the InChIKey of (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol?
The InChIKey is JJQAEHCICGBCHN-PJTNKTBMSA-N. The full InChI is InChI=1S/C18H32O5/c1-3-4-5-6-14(20)11-15-8-10-18(22-15)9-7-13(2)17(23-18)16(21)12-19/h3,13-17,19-21H,1,4-12H2,2H3/t13?,14-,15-,16+,17?,18?/m0/s1.
What are the key properties of (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol?
(1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol has a molecular weight of 328.45 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S)-2-[(2S)-2-hydroxyhept-6-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethane-1,2-diol is sourced from PubChem (CID 134940034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).