(1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one

C27H41NO5 — CID 42636501

IUPAC(1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESCOCOC1=C[C@H](O)[C@H]2[C@@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC(=O)N2C1
InChIInChI=1S/C27H41NO5/c1-15(2)19-9-21(16(3)4)26(22(10-19)17(5)6)18(7)33-24-12-25(30)28-13-20(32-14-31-8)11-23(29)27(24)28/h9-11,15-18,23-24,27,29H,12-14H2,1-8H3/t18-,23+,24+,27+/m1/s1
InChIKeyKEEYWVJACHAELD-YZHNWUKRSA-N
MW459.63 g/mol
LogP4.98
Rot. Bonds9

About (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one

(1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 42636501) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one
PubChem CID42636501
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Name(1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESCOCOC1=C[C@H](O)[C@H]2[C@@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC(=O)N2C1
InChIInChI=1S/C27H41NO5/c1-15(2)19-9-21(16(3)4)26(22(10-19)17(5)6)18(7)33-24-12-25(30)28-13-20(32-14-31-8)11-23(29)27(24)28/h9-11,15-18,23-24,27,29H,12-14H2,1-8H3/t18-,23+,24+,27+/m1/s1
InChIKeyKEEYWVJACHAELD-YZHNWUKRSA-N
XLogP4.98
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(1R,8R,8aS)-1-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 101419343
(3S)-3-hydroxy-3-[(2R,3R)-1-phenylmethoxycarbonyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-yl]propanoic acid
CID 11249693
(4R,5R)-5-(1-hydroxyprop-2-enyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 11486027
(4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 11718387
(4R,5R)-5-[(1R)-1-hydroxyprop-2-enyl]-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 11984422
(1R,8R,8aS)-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 11984423
(1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 11984424
(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 42636499
(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 42636500
(1S,6S,7S,8R,8aS)-7,8-dihydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 42636502
(4S,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 42639032
(4S,5R)-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1S)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one
CID 42639033

Frequently Asked Questions

What is the IUPAC name of (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one (CID 42636501) is (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one is COCOC1=C[C@H](O)[C@H]2[C@@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC(=O)N2C1.
What is the InChIKey of (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is KEEYWVJACHAELD-YZHNWUKRSA-N. The full InChI is InChI=1S/C27H41NO5/c1-15(2)19-9-21(16(3)4)26(22(10-19)17(5)6)18(7)33-24-12-25(30)28-13-20(32-14-31-8)11-23(29)27(24)28/h9-11,15-18,23-24,27,29H,12-14H2,1-8H3/t18-,23+,24+,27+/m1/s1.
What are the key properties of (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
(1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 459.63 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,8aS)-8-hydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,8,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 42636501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).