(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one

C30H32O6 — CID 11386254

IUPAC(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
SMILESC[C@@]12O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@](COCc3ccccc3)(CC1=O)O2
InChIInChI=1S/C30H32O6/c1-29-27(31)17-30(36-29,22-33-19-24-13-7-3-8-14-24)28(34-20-25-15-9-4-10-16-25)26(35-29)21-32-18-23-11-5-2-6-12-23/h2-16,26,28H,17-22H2,1H3/t26-,28+,29+,30+/m1/s1
InChIKeyZVCUCUVRFFEOAF-ZRJFKUPHSA-N
MW488.58 g/mol
LogP4.85
Rot. Bonds11

About (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one

(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one (PubChem CID 11386254) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
PubChem CID11386254
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
SMILESC[C@@]12O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@](COCc3ccccc3)(CC1=O)O2
InChIInChI=1S/C30H32O6/c1-29-27(31)17-30(36-29,22-33-19-24-13-7-3-8-14-24)28(34-20-25-15-9-4-10-16-25)26(35-29)21-32-18-23-11-5-2-6-12-23/h2-16,26,28H,17-22H2,1H3/t26-,28+,29+,30+/m1/s1
InChIKeyZVCUCUVRFFEOAF-ZRJFKUPHSA-N
XLogP4.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one (CID 11386254) is (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one is C[C@@]12O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@](COCc3ccccc3)(CC1=O)O2.
What is the InChIKey of (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one?
The InChIKey is ZVCUCUVRFFEOAF-ZRJFKUPHSA-N. The full InChI is InChI=1S/C30H32O6/c1-29-27(31)17-30(36-29,22-33-19-24-13-7-3-8-14-24)28(34-20-25-15-9-4-10-16-25)26(35-29)21-32-18-23-11-5-2-6-12-23/h2-16,26,28H,17-22H2,1H3/t26-,28+,29+,30+/m1/s1.
What are the key properties of (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one?
(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one has a molecular weight of 488.58 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11386254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).