(3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one

C33H32O7 — CID 101138995

IUPAC(3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one
SMILESCOc1ccc([C@H](O)[C@H]2C(=O)O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O)cc1OC
InChIInChI=1S/C33H32O7/c1-37-26-19-18-22(20-27(26)38-2)30(34)29-31(35)28(40-32(29)36)21-39-33(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20,28-31,34-35H,21H2,1-2H3/t28-,29+,30-,31-/m0/s1
InChIKeyBXXKLGNFGAFXFR-JVVMDBNWSA-N
MW540.61 g/mol
LogP4.65
Rot. Bonds10

About (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one

(3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one (PubChem CID 101138995) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one
PubChem CID101138995
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name(3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one
SMILESCOc1ccc([C@H](O)[C@H]2C(=O)O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O)cc1OC
InChIInChI=1S/C33H32O7/c1-37-26-19-18-22(20-27(26)38-2)30(34)29-31(35)28(40-32(29)36)21-39-33(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20,28-31,34-35H,21H2,1-2H3/t28-,29+,30-,31-/m0/s1
InChIKeyBXXKLGNFGAFXFR-JVVMDBNWSA-N
XLogP4.65
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol
CID 23657649
(3S,4S,5S)-3,4-dimethyl-5-(trityloxymethyl)oxolan-2-one
CID 11632443
(1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
CID 101454855
(3R,4S,5S)-3,4-bis(2-methoxyethoxymethoxy)-5-(trityloxymethyl)oxolan-2-one
CID 11649844
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
(2S,3R,4R,5S,6S)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 7332588
(2R,3R,4S,5R,6R)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 21139713
2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 618218
(2S,3R,4S,5R)-2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 70409526
(1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15708619
(3S,4R,5R)-3,4-dihydroxy-3-(hydroxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 134934788
4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one
CID 163074925

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one (CID 101138995) is (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one is COc1ccc([C@H](O)[C@H]2C(=O)O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O)cc1OC.
What is the InChIKey of (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one?
The InChIKey is BXXKLGNFGAFXFR-JVVMDBNWSA-N. The full InChI is InChI=1S/C33H32O7/c1-37-26-19-18-22(20-27(26)38-2)30(34)29-31(35)28(40-32(29)36)21-39-33(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20,28-31,34-35H,21H2,1-2H3/t28-,29+,30-,31-/m0/s1.
What are the key properties of (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one?
(3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one has a molecular weight of 540.61 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-hydroxy-5-(trityloxymethyl)oxolan-2-one is sourced from PubChem (CID 101138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).