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

C18H32O6 — CID 11110710

IUPAC(2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
SMILESCCCCCCCCCC[C@H]1C[C@]2(O[C@H](OC)[C@@H](O)[C@@H]2O)C(=O)O1
InChIInChI=1S/C18H32O6/c1-3-4-5-6-7-8-9-10-11-13-12-18(17(21)23-13)15(20)14(19)16(22-2)24-18/h13-16,19-20H,3-12H2,1-2H3/t13-,14-,15-,16-,18+/m0/s1
InChIKeyXJHJUQMPILIMLX-IQWQSGHPSA-N
MW344.45 g/mol
LogP2.30
Rot. Bonds10

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

(2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one (PubChem CID 11110710) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
PubChem CID11110710
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
SMILESCCCCCCCCCC[C@H]1C[C@]2(O[C@H](OC)[C@@H](O)[C@@H]2O)C(=O)O1
InChIInChI=1S/C18H32O6/c1-3-4-5-6-7-8-9-10-11-13-12-18(17(21)23-13)15(20)14(19)16(22-2)24-18/h13-16,19-20H,3-12H2,1-2H3/t13-,14-,15-,16-,18+/m0/s1
InChIKeyXJHJUQMPILIMLX-IQWQSGHPSA-N
XLogP2.30
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-3,4-dihydroxy-5-methyloxolan-2-one
CID 46876872
(S)-3,4-Dihydroxy-5-methyl-3-{(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-dihydro-furan-2-one
CID 44353625
(3R,4R,5R)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-3,4-dihydroxy-5-methyloxolan-2-one
CID 46876833
[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
Kribelloside B
CID 139589420
Kribelloside D
CID 139589422
Cinbotolide D
CID 169492344
Cinatrin B
CID 71341380
(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
CID 139207776
alpha-GlcADAG(18:0(10Me)/16:0)
CID 171119216
5-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
CID 56776374

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one (CID 11110710) is (2S,3S,4S,5R,8S)-8-decyl-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-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one is CCCCCCCCCC[C@H]1C[C@]2(O[C@H](OC)[C@@H](O)[C@@H]2O)C(=O)O1.
What is the InChIKey of (2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
The InChIKey is XJHJUQMPILIMLX-IQWQSGHPSA-N. The full InChI is InChI=1S/C18H32O6/c1-3-4-5-6-7-8-9-10-11-13-12-18(17(21)23-13)15(20)14(19)16(22-2)24-18/h13-16,19-20H,3-12H2,1-2H3/t13-,14-,15-,16-,18+/m0/s1.
What are the key properties of (2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one?
(2S,3S,4S,5R,8S)-8-decyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one has a molecular weight of 344.45 g/mol, XLogP of 2.30, 10 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-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 11110710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).