methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate

C14H22O6 — CID 10755623

IUPACmethyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1OC2(CCCC2)O[C@H]([C@@H](C)O)[C@@H]1O
InChIInChI=1S/C14H22O6/c1-9(15)13-12(17)10(5-6-11(16)18-2)19-14(20-13)7-3-4-8-14/h5-6,9-10,12-13,15,17H,3-4,7-8H2,1-2H3/b6-5-/t9-,10+,12-,13-/m1/s1
InChIKeyOTSYAOOGKHLSDN-BLPWEHNPSA-N
MW286.32 g/mol
LogP0.51
Rot. Bonds3

About methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate

methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate (PubChem CID 10755623) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate
PubChem CID10755623
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1OC2(CCCC2)O[C@H]([C@@H](C)O)[C@@H]1O
InChIInChI=1S/C14H22O6/c1-9(15)13-12(17)10(5-6-11(16)18-2)19-14(20-13)7-3-4-8-14/h5-6,9-10,12-13,15,17H,3-4,7-8H2,1-2H3/b6-5-/t9-,10+,12-,13-/m1/s1
InChIKeyOTSYAOOGKHLSDN-BLPWEHNPSA-N
XLogP0.51
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 24773654
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate
CID 10859486
(2R,3S)-2,3-di(propan-2-yl)-1,4-dioxaspiro[4.5]decane;methane
CID 162111280
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11438730
6-(1-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 20744986
1,4-dioxaspiro[4.5]decan-3-yl-[2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 71003153
(2R,3S)-1,4-dioxaspiro[4.5]decane-2,3-dicarbaldehyde
CID 89064448
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
CID 162972476
methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
CID 101484989

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate (CID 10755623) is methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate is COC(=O)/C=C\[C@@H]1OC2(CCCC2)O[C@H]([C@@H](C)O)[C@@H]1O.
What is the InChIKey of methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate?
The InChIKey is OTSYAOOGKHLSDN-BLPWEHNPSA-N. The full InChI is InChI=1S/C14H22O6/c1-9(15)13-12(17)10(5-6-11(16)18-2)19-14(20-13)7-3-4-8-14/h5-6,9-10,12-13,15,17H,3-4,7-8H2,1-2H3/b6-5-/t9-,10+,12-,13-/m1/s1.
What are the key properties of methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate?
methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate has a molecular weight of 286.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate is sourced from PubChem (CID 10755623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).