(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol

C28H42O6S2 — CID 11284097

IUPAC(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
SMILESC=C(C[C@H]1CC2(C[C@@]3(C[C@@H](O)C[C@H](CCOCc4ccc(OC)cc4)O3)O1)SCCCS2)[C@@H](C)CO
InChIInChI=1S/C28H42O6S2/c1-20(21(2)17-29)13-26-16-28(35-11-4-12-36-28)19-27(34-26)15-23(30)14-25(33-27)9-10-32-18-22-5-7-24(31-3)8-6-22/h5-8,21,23,25-26,29-30H,1,4,9-19H2,2-3H3/t21-,23-,25-,26-,27+/m0/s1
InChIKeyYRVHQFQWKDWCFN-ZNNHMPJGSA-N
MW538.77 g/mol
LogP5.16
Rot. Bonds10

About (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol

(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol (PubChem CID 11284097) has the molecular formula C28H42O6S2 and a molecular weight of 538.77 g/mol. Its IUPAC name is (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol.

Molecular Properties

Compound Name(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
PubChem CID11284097
Molecular FormulaC28H42O6S2
Molecular Weight538.77 g/mol
Exact Mass538.24
IUPAC Name(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
SMILESC=C(C[C@H]1CC2(C[C@@]3(C[C@@H](O)C[C@H](CCOCc4ccc(OC)cc4)O3)O1)SCCCS2)[C@@H](C)CO
InChIInChI=1S/C28H42O6S2/c1-20(21(2)17-29)13-26-16-28(35-11-4-12-36-28)19-27(34-26)15-23(30)14-25(33-27)9-10-32-18-22-5-7-24(31-3)8-6-22/h5-8,21,23,25-26,29-30H,1,4,9-19H2,2-3H3/t21-,23-,25-,26-,27+/m0/s1
InChIKeyYRVHQFQWKDWCFN-ZNNHMPJGSA-N
XLogP5.16
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol with MolForge

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Related Compounds

(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
methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
CID 46844788
[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11039237
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 101095995
2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol
CID 158052260
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892
(2R,4S,6R)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-[(E)-2-phenylethenyl]oxan-4-ol
CID 138967268
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(4R)-4-[(2R,4S,6R)-2,4-dihydroxy-6-[(3S)-3-methylhex-4-ynyl]oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 11316445

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
The IUPAC name of (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol (CID 11284097) is (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol.
What is the SMILES notation for (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
The canonical SMILES for (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol is C=C(C[C@H]1CC2(C[C@@]3(C[C@@H](O)C[C@H](CCOCc4ccc(OC)cc4)O3)O1)SCCCS2)[C@@H](C)CO.
What is the InChIKey of (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
The InChIKey is YRVHQFQWKDWCFN-ZNNHMPJGSA-N. The full InChI is InChI=1S/C28H42O6S2/c1-20(21(2)17-29)13-26-16-28(35-11-4-12-36-28)19-27(34-26)15-23(30)14-25(33-27)9-10-32-18-22-5-7-24(31-3)8-6-22/h5-8,21,23,25-26,29-30H,1,4,9-19H2,2-3H3/t21-,23-,25-,26-,27+/m0/s1.
What are the key properties of (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol?
(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol has a molecular weight of 538.77 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol is sourced from PubChem (CID 11284097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).