(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid

C17H30O7 — CID 11824170

IUPAC(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid
SMILESCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(=O)O
InChIInChI=1S/C17H30O7/c1-10(7-6-8-13(19)20)15(22)11(2)16(23)17(3,4)12(18)9-14(21)24-5/h10-12,15,18,22H,6-9H2,1-5H3,(H,19,20)/t10-,11+,12-,15-/m0/s1
InChIKeyFHSGRFVTPQZCNE-OXIQGZBJSA-N
MW346.42 g/mol
LogP1.39
Rot. Bonds11

About (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid

(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid (PubChem CID 11824170) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid.

Molecular Properties

Compound Name(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid
PubChem CID11824170
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid
SMILESCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(=O)O
InChIInChI=1S/C17H30O7/c1-10(7-6-8-13(19)20)15(22)11(2)16(23)17(3,4)12(18)9-14(21)24-5/h10-12,15,18,22H,6-9H2,1-5H3,(H,19,20)/t10-,11+,12-,15-/m0/s1
InChIKeyFHSGRFVTPQZCNE-OXIQGZBJSA-N
XLogP1.39
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid with MolForge

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Related Compounds

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3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
CID 163057760
(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide
CID 90397137
[(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate
CID 89361512
methyl (5S,6R)-5,6-dimethyloctanoate
CID 59216932
11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid;(Z)-pent-2-ene
CID 90793484
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
7-methyl-7-(methylamino)-6-oxo-5-(3-oxobutan-2-ylamino)octanoic acid
CID 166818374
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
methyl 8-hydroxy-7-methylnonanoate
CID 90765466

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid?
The IUPAC name of (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid (CID 11824170) is (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid.
What is the SMILES notation for (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid?
The canonical SMILES for (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid is COC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(=O)O.
What is the InChIKey of (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid?
The InChIKey is FHSGRFVTPQZCNE-OXIQGZBJSA-N. The full InChI is InChI=1S/C17H30O7/c1-10(7-6-8-13(19)20)15(22)11(2)16(23)17(3,4)12(18)9-14(21)24-5/h10-12,15,18,22H,6-9H2,1-5H3,(H,19,20)/t10-,11+,12-,15-/m0/s1.
What are the key properties of (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid?
(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid has a molecular weight of 346.42 g/mol, XLogP of 1.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid is sourced from PubChem (CID 11824170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).