[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone

C21H27NO6 — CID 135095040

IUPAC[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)ccc1OC
InChIInChI=1S/C21H27NO6/c1-4-11-27-17-12-15(5-6-16(17)26-3)19(24)22-9-7-21(8-10-22)14-20(2,25)18(23)13-28-21/h1,5-6,12,18,23,25H,7-11,13-14H2,2-3H3/t18-,20-/m0/s1
InChIKeyXDDBSVDIPKOQTJ-ICSRJNTNSA-N
MW389.45 g/mol
LogP1.21
Rot. Bonds4

About [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone

[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone (PubChem CID 135095040) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
PubChem CID135095040
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)ccc1OC
InChIInChI=1S/C21H27NO6/c1-4-11-27-17-12-15(5-6-16(17)26-3)19(24)22-9-7-21(8-10-22)14-20(2,25)18(23)13-28-21/h1,5-6,12,18,23,25H,7-11,13-14H2,2-3H3/t18-,20-/m0/s1
InChIKeyXDDBSVDIPKOQTJ-ICSRJNTNSA-N
XLogP1.21
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 163305437
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
(3S,4S)-N-(5-chloro-2-methoxyphenyl)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 135113056
[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3,4-dimethoxyphenyl)methanone
CID 91907714
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135091856
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 163315098
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135088996

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone (CID 135095040) is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone is C#CCOc1cc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)ccc1OC.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
The InChIKey is XDDBSVDIPKOQTJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H27NO6/c1-4-11-27-17-12-15(5-6-16(17)26-3)19(24)22-9-7-21(8-10-22)14-20(2,25)18(23)13-28-21/h1,5-6,12,18,23,25H,7-11,13-14H2,2-3H3/t18-,20-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone has a molecular weight of 389.45 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 135095040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).