(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol

C20H31N3O3 — CID 110142923

IUPAC(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol
SMILESCC1(C)O[C@@](C)([C@H]2CC3(CCN(c4ncccn4)CC3)CO2)CC[C@@H]1O
InChIInChI=1S/C20H31N3O3/c1-18(2)15(24)5-6-19(3,26-18)16-13-20(14-25-16)7-11-23(12-8-20)17-21-9-4-10-22-17/h4,9-10,15-16,24H,5-8,11-14H2,1-3H3/t15-,16+,19+/m0/s1
InChIKeyLPJWQSYXYINHIX-FRQCXROJSA-N
MW361.49 g/mol
LogP2.56
Rot. Bonds2

About (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol

(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol (PubChem CID 110142923) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol.

Molecular Properties

Compound Name(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol
PubChem CID110142923
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol
SMILESCC1(C)O[C@@](C)([C@H]2CC3(CCN(c4ncccn4)CC3)CO2)CC[C@@H]1O
InChIInChI=1S/C20H31N3O3/c1-18(2)15(24)5-6-19(3,26-18)16-13-20(14-25-16)7-11-23(12-8-20)17-21-9-4-10-22-17/h4,9-10,15-16,24H,5-8,11-14H2,1-3H3/t15-,16+,19+/m0/s1
InChIKeyLPJWQSYXYINHIX-FRQCXROJSA-N
XLogP2.56
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol?
The IUPAC name of (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol (CID 110142923) is (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol.
What is the SMILES notation for (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol?
The canonical SMILES for (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol is CC1(C)O[C@@](C)([C@H]2CC3(CCN(c4ncccn4)CC3)CO2)CC[C@@H]1O.
What is the InChIKey of (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol?
The InChIKey is LPJWQSYXYINHIX-FRQCXROJSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-18(2)15(24)5-6-19(3,26-18)16-13-20(14-25-16)7-11-23(12-8-20)17-21-9-4-10-22-17/h4,9-10,15-16,24H,5-8,11-14H2,1-3H3/t15-,16+,19+/m0/s1.
What are the key properties of (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol?
(3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol has a molecular weight of 361.49 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2,2,6-trimethyl-6-[(3R)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decan-3-yl]oxan-3-ol is sourced from PubChem (CID 110142923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).