(2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran

C27H44O6 — CID 15965826

IUPAC(2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran
SMILESCCOC(C)O[C@@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C27H44O6/c1-8-31-22(5)32-25(15-9-19(2)27-20(3)10-16-26(29-7)33-27)21(4)17-30-18-23-11-13-24(28-6)14-12-23/h10-14,16,19-22,25-27H,8-9,15,17-18H2,1-7H3/t19-,20-,21-,22?,25-,26+,27-/m0/s1
InChIKeyDCNDNTUPBYHBOQ-PKMWZQHXSA-N
MW464.64 g/mol
LogP5.60
Rot. Bonds15

About (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran

(2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran (PubChem CID 15965826) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran
PubChem CID15965826
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran
SMILESCCOC(C)O[C@@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C27H44O6/c1-8-31-22(5)32-25(15-9-19(2)27-20(3)10-16-26(29-7)33-27)21(4)17-30-18-23-11-13-24(28-6)14-12-23/h10-14,16,19-22,25-27H,8-9,15,17-18H2,1-7H3/t19-,20-,21-,22?,25-,26+,27-/m0/s1
InChIKeyDCNDNTUPBYHBOQ-PKMWZQHXSA-N
XLogP5.60
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran with MolForge

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Related Compounds

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CID 11572647
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
CID 134942819
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(6R)-2-hydroxy-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2H-pyran-5-one
CID 71524434
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CID 87373658
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
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(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran (CID 15965826) is (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran is CCOC(C)O[C@@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran?
The InChIKey is DCNDNTUPBYHBOQ-PKMWZQHXSA-N. The full InChI is InChI=1S/C27H44O6/c1-8-31-22(5)32-25(15-9-19(2)27-20(3)10-16-26(29-7)33-27)21(4)17-30-18-23-11-13-24(28-6)14-12-23/h10-14,16,19-22,25-27H,8-9,15,17-18H2,1-7H3/t19-,20-,21-,22?,25-,26+,27-/m0/s1.
What are the key properties of (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran?
(2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran has a molecular weight of 464.64 g/mol, XLogP of 5.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-2-[(2S,5S,6S)-5-(1-ethoxyethoxy)-7-[(4-methoxyphenyl)methoxy]-6-methylheptan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 15965826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).