(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one

C20H34O6 — CID 11057729

IUPAC(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
SMILESC=C[C@]1(O)[C@H](O)[C@@H](OC)O[C@]12C[C@H](CCCCCCCCCC)OC2=O
InChIInChI=1S/C20H34O6/c1-4-6-7-8-9-10-11-12-13-15-14-20(18(22)25-15)19(23,5-2)16(21)17(24-3)26-20/h5,15-17,21,23H,2,4,6-14H2,1,3H3/t15-,16+,17-,19-,20-/m0/s1
InChIKeyYJVDXDXCHDBXPR-VYMYIBDJSA-N
MW370.49 g/mol
LogP2.85
Rot. Bonds11

About (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one

(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one (PubChem CID 11057729) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
PubChem CID11057729
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
SMILESC=C[C@]1(O)[C@H](O)[C@@H](OC)O[C@]12C[C@H](CCCCCCCCCC)OC2=O
InChIInChI=1S/C20H34O6/c1-4-6-7-8-9-10-11-12-13-15-14-20(18(22)25-15)19(23,5-2)16(21)17(24-3)26-20/h5,15-17,21,23H,2,4,6-14H2,1,3H3/t15-,16+,17-,19-,20-/m0/s1
InChIKeyYJVDXDXCHDBXPR-VYMYIBDJSA-N
XLogP2.85
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-3-ethenyl-5-hydroxy-2-prop-2-enyloxolane-2-carboxylate
CID 23583713
(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
CID 141342038
(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10567248
(3R,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10615169
(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10969984
(2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
CID 11110710
methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 11269192
methyl (2R,3R,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 11315181
(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one
CID 11346311
methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate
CID 11409447

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one (CID 11057729) is (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one is C=C[C@]1(O)[C@H](O)[C@@H](OC)O[C@]12C[C@H](CCCCCCCCCC)OC2=O.
What is the InChIKey of (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
The InChIKey is YJVDXDXCHDBXPR-VYMYIBDJSA-N. The full InChI is InChI=1S/C20H34O6/c1-4-6-7-8-9-10-11-12-13-15-14-20(18(22)25-15)19(23,5-2)16(21)17(24-3)26-20/h5,15-17,21,23H,2,4,6-14H2,1,3H3/t15-,16+,17-,19-,20-/m0/s1.
What are the key properties of (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one has a molecular weight of 370.49 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 11057729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).