(5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane

C22H28O3S2 — CID 11596570

IUPAC(5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane
SMILESC#CCC1CC[C@]2(CC3(C[C@@H](COCc4ccccc4)O2)SCCCS3)O1
InChIInChI=1S/C22H28O3S2/c1-2-7-19-10-11-21(24-19)17-22(26-12-6-13-27-22)14-20(25-21)16-23-15-18-8-4-3-5-9-18/h1,3-5,8-9,19-20H,6-7,10-17H2/t19?,20-,21-/m0/s1
InChIKeyMSIKNZSECBGORT-AKQSQHNNSA-N
MW404.60 g/mol
LogP4.85
Rot. Bonds5

About (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane

(5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane (PubChem CID 11596570) has the molecular formula C22H28O3S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane.

Molecular Properties

Compound Name(5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane
PubChem CID11596570
Molecular FormulaC22H28O3S2
Molecular Weight404.60 g/mol
Exact Mass404.15
IUPAC Name(5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane
SMILESC#CCC1CC[C@]2(CC3(C[C@@H](COCc4ccccc4)O2)SCCCS3)O1
InChIInChI=1S/C22H28O3S2/c1-2-7-19-10-11-21(24-19)17-22(26-12-6-13-27-22)14-20(25-21)16-23-15-18-8-4-3-5-9-18/h1,3-5,8-9,19-20H,6-7,10-17H2/t19?,20-,21-/m0/s1
InChIKeyMSIKNZSECBGORT-AKQSQHNNSA-N
XLogP4.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane 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

[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 25141363
[(7R,8R)-7-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 25130205
[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol
CID 135033374
(2S,4R,6S,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11202743
[(1R,2R)-4,4-difluoro-2-(phenylmethoxymethyl)cyclohexyl]methanol
CID 25130204
8-ethyl-10-phenylmethoxy-9-oxa-1,5-dithiaspiro[5.5]undecane
CID 10829854
2-ethynyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 150254240
2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 562617
2-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 74402872
(2R,6R,9R)-9-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-4-one
CID 11659756
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
(6S)-2-ethyl-6-(phenylmethoxymethyl)oxane
CID 139257658

Frequently Asked Questions

What is the IUPAC name of (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane?
The IUPAC name of (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane (CID 11596570) is (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane.
What is the SMILES notation for (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane?
The canonical SMILES for (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane is C#CCC1CC[C@]2(CC3(C[C@@H](COCc4ccccc4)O2)SCCCS3)O1.
What is the InChIKey of (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane?
The InChIKey is MSIKNZSECBGORT-AKQSQHNNSA-N. The full InChI is InChI=1S/C22H28O3S2/c1-2-7-19-10-11-21(24-19)17-22(26-12-6-13-27-22)14-20(25-21)16-23-15-18-8-4-3-5-9-18/h1,3-5,8-9,19-20H,6-7,10-17H2/t19?,20-,21-/m0/s1.
What are the key properties of (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane?
(5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane has a molecular weight of 404.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane is sourced from PubChem (CID 11596570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).