[(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate

C19H34O5 — CID 11221571

IUPAC[(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate
SMILESCC(=O)O[C@@H](CCC[C@]1(C)CCOC2(CCCCC2)O1)C[C@@H](C)O
InChIInChI=1S/C19H34O5/c1-15(20)14-17(23-16(2)21)8-7-9-18(3)12-13-22-19(24-18)10-5-4-6-11-19/h15,17,20H,4-14H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyDTYDQPDBSRQKKN-BPQIPLTHSA-N
MW342.48 g/mol
LogP3.72
Rot. Bonds7

About [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate

[(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate (PubChem CID 11221571) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate
PubChem CID11221571
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name[(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate
SMILESCC(=O)O[C@@H](CCC[C@]1(C)CCOC2(CCCCC2)O1)C[C@@H](C)O
InChIInChI=1S/C19H34O5/c1-15(20)14-17(23-16(2)21)8-7-9-18(3)12-13-22-19(24-18)10-5-4-6-11-19/h15,17,20H,4-14H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyDTYDQPDBSRQKKN-BPQIPLTHSA-N
XLogP3.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate with MolForge

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Related Compounds

[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
CID 172693361
1-(1-methylcyclohexyl)ethyl acetate
CID 140967924
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
[1-(2-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-4-yl)-4-hydroxypentan-2-yl] acetate
CID 54542667
methyl 2-methyl-5-(2-methyloxiran-2-yl)pentanoate
CID 162405794
4-acetyloxyoctan-2-yl 2-(oxiran-2-yl)acetate
CID 163433523
11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane
CID 101229506
[1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate
CID 162833282
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
CID 10831839
N-(4-hydroxypentyl)-2-methyloxolane-2-carboxamide
CID 107299926
1-(2-methyloxetan-2-yl)propan-2-yl prop-2-enoate
CID 141251975

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate?
The IUPAC name of [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate (CID 11221571) is [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate.
What is the SMILES notation for [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate?
The canonical SMILES for [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate is CC(=O)O[C@@H](CCC[C@]1(C)CCOC2(CCCCC2)O1)C[C@@H](C)O.
What is the InChIKey of [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate?
The InChIKey is DTYDQPDBSRQKKN-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H34O5/c1-15(20)14-17(23-16(2)21)8-7-9-18(3)12-13-22-19(24-18)10-5-4-6-11-19/h15,17,20H,4-14H2,1-3H3/t15-,17+,18-/m1/s1.
What are the key properties of [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate?
[(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate has a molecular weight of 342.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate is sourced from PubChem (CID 11221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).