(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

C27H43NO6 — CID 42636502

IUPAC(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
SMILESCOCO[C@H]1CN2C(=O)C[C@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H43NO6/c1-14(2)18-9-19(15(3)4)24(20(10-18)16(5)6)17(7)34-21-11-23(29)28-12-22(33-13-32-8)26(30)27(31)25(21)28/h9-10,14-17,21-22,25-27,30-31H,11-13H2,1-8H3/t17-,21+,22+,25-,26-,27-/m1/s1
InChIKeyUQNAPZUZRPXIIN-SGZMXVGZSA-N
MW477.64 g/mol
LogP3.83
Rot. Bonds9

About (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

(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 (PubChem CID 42636502) has the molecular formula C27H43NO6 and a molecular weight of 477.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42636502
Molecular FormulaC27H43NO6
Molecular Weight477.64 g/mol
Exact Mass477.31
IUPAC Name(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
SMILESCOCO[C@H]1CN2C(=O)C[C@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H43NO6/c1-14(2)18-9-19(15(3)4)24(20(10-18)16(5)6)17(7)34-21-11-23(29)28-12-22(33-13-32-8)26(30)27(31)25(21)28/h9-10,14-17,21-22,25-27,30-31H,11-13H2,1-8H3/t17-,21+,22+,25-,26-,27-/m1/s1
InChIKeyUQNAPZUZRPXIIN-SGZMXVGZSA-N
XLogP3.83
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCO[C@H]1CN2C(=O)C[C@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is UQNAPZUZRPXIIN-SGZMXVGZSA-N. The full InChI is InChI=1S/C27H43NO6/c1-14(2)18-9-19(15(3)4)24(20(10-18)16(5)6)17(7)34-21-11-23(29)28-12-22(33-13-32-8)26(30)27(31)25(21)28/h9-10,14-17,21-22,25-27,30-31H,11-13H2,1-8H3/t17-,21+,22+,25-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.64 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42636502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).