(3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid

C18H26O8 — CID 135021636

IUPAC(3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
SMILESC=CCCCCCCCC[C@H]1C[C@]2(OC(=O)[C@@H](O)[C@@]2(O)C(=O)O)C(=O)O1
InChIInChI=1S/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/t12-,13+,17-,18+/m0/s1
InChIKeyZFUPZDZSERSKNA-RUZGCFLTSA-N
MW370.40 g/mol
LogP1.08
Rot. Bonds10

About (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid

(3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid (PubChem CID 135021636) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
PubChem CID135021636
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name(3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
SMILESC=CCCCCCCCC[C@H]1C[C@]2(OC(=O)[C@@H](O)[C@@]2(O)C(=O)O)C(=O)O1
InChIInChI=1S/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/t12-,13+,17-,18+/m0/s1
InChIKeyZFUPZDZSERSKNA-RUZGCFLTSA-N
XLogP1.08
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid with MolForge

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Related Compounds

spiculisporic acid B
CID 38352329
(1S,2R,3S,6S,7S,10E,14S,15S)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione
CID 162991568
gyrosanin A
CID 46844544
Cinatrin E
CID 122372553
Spiculisporic acid F
CID 156581156
Cinatrin A
CID 53462210
Cinatrin B
CID 71341380
(3R,4R,5S,8R)-8-Dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
CID 10067737
3-(2,3-Dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
CID 90936566
(3R,5R)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
CID 131943
(3R,5R)-8-Decyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
CID 131944
(3R,4R,5S,8R)-8-Decyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
CID 9999347

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
The IUPAC name of (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid (CID 135021636) is (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid.
What is the SMILES notation for (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
The canonical SMILES for (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid is C=CCCCCCCCC[C@H]1C[C@]2(OC(=O)[C@@H](O)[C@@]2(O)C(=O)O)C(=O)O1.
What is the InChIKey of (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
The InChIKey is ZFUPZDZSERSKNA-RUZGCFLTSA-N. The full InChI is InChI=1S/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/t12-,13+,17-,18+/m0/s1.
What are the key properties of (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid?
(3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,8S)-8-dec-9-enyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid is sourced from PubChem (CID 135021636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).