(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one

C38H40O7 — CID 135009459

IUPAC(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one
SMILESC[C@@]1(O)C(=O)C[C@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C38H40O7/c1-37(40)33(39)22-38(37)36(44-26-31-20-12-5-13-21-31)35(43-25-30-18-10-4-11-19-30)34(42-24-29-16-8-3-9-17-29)32(45-38)27-41-23-28-14-6-2-7-15-28/h2-21,32,34-36,40H,22-27H2,1H3/t32-,34-,35+,36-,37-,38-/m1/s1
InChIKeyBTSQCWXRFAHAJZ-BIFZWWPDSA-N
MW608.73 g/mol
LogP5.82
Rot. Bonds13

About (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one

(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one (PubChem CID 135009459) has the molecular formula C38H40O7 and a molecular weight of 608.73 g/mol. Its IUPAC name is (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one
PubChem CID135009459
Molecular FormulaC38H40O7
Molecular Weight608.73 g/mol
Exact Mass608.28
IUPAC Name(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one
SMILESC[C@@]1(O)C(=O)C[C@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C38H40O7/c1-37(40)33(39)22-38(37)36(44-26-31-20-12-5-13-21-31)35(43-25-30-18-10-4-11-19-30)34(42-24-29-16-8-3-9-17-29)32(45-38)27-41-23-28-14-6-2-7-15-28/h2-21,32,34-36,40H,22-27H2,1H3/t32-,34-,35+,36-,37-,38-/m1/s1
InChIKeyBTSQCWXRFAHAJZ-BIFZWWPDSA-N
XLogP5.82
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(2S,3R,4R,5S,6S)-3,4,5-tris(benzoyloxy)-6-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-tetrahydro-2H-pyran-2-carboxylic acid
CID 44562714
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
(2S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440834
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482099
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482100
Ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 85083965
ethyl 2,2-difluoro-2-[(2R,3S,4R,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 16050316
ethyl 2,2-difluoro-2-[(2S,3S,4R,5S,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 16050317
ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 134864618
ethyl 2,2-difluoro-2-[(4R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010462

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one?
The IUPAC name of (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one (CID 135009459) is (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one is C[C@@]1(O)C(=O)C[C@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one?
The InChIKey is BTSQCWXRFAHAJZ-BIFZWWPDSA-N. The full InChI is InChI=1S/C38H40O7/c1-37(40)33(39)22-38(37)36(44-26-31-20-12-5-13-21-31)35(43-25-30-18-10-4-11-19-30)34(42-24-29-16-8-3-9-17-29)32(45-38)27-41-23-28-14-6-2-7-15-28/h2-21,32,34-36,40H,22-27H2,1H3/t32-,34-,35+,36-,37-,38-/m1/s1.
What are the key properties of (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one?
(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one has a molecular weight of 608.73 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 135009459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).