2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol

C24H46O7 — CID 71018510

IUPAC2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol
SMILESCCCCCCCCCCCCC(C)[C@@H](O)[C@@H](O)CCOC1OC(CO)C(O)=CC1O
InChIInChI=1S/C24H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)23(29)19(26)14-15-30-24-21(28)16-20(27)22(17-25)31-24/h16,18-19,21-29H,3-15,17H2,1-2H3/t18?,19-,21?,22?,23+,24?/m0/s1
InChIKeyDUZNWOHPGGYVJP-UAHMWJEESA-N
MW446.63 g/mol
LogP3.58
Rot. Bonds18

About 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol

2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol (PubChem CID 71018510) has the molecular formula C24H46O7 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol.

Molecular Properties

Compound Name2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol
PubChem CID71018510
Molecular FormulaC24H46O7
Molecular Weight446.63 g/mol
Exact Mass446.32
IUPAC Name2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol
SMILESCCCCCCCCCCCCC(C)[C@@H](O)[C@@H](O)CCOC1OC(CO)C(O)=CC1O
InChIInChI=1S/C24H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)23(29)19(26)14-15-30-24-21(28)16-20(27)22(17-25)31-24/h16,18-19,21-29H,3-15,17H2,1-2H3/t18?,19-,21?,22?,23+,24?/m0/s1
InChIKeyDUZNWOHPGGYVJP-UAHMWJEESA-N
XLogP3.58
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol?
The IUPAC name of 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol (CID 71018510) is 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol.
What is the SMILES notation for 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol?
The canonical SMILES for 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol is CCCCCCCCCCCCC(C)[C@@H](O)[C@@H](O)CCOC1OC(CO)C(O)=CC1O.
What is the InChIKey of 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol?
The InChIKey is DUZNWOHPGGYVJP-UAHMWJEESA-N. The full InChI is InChI=1S/C24H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)23(29)19(26)14-15-30-24-21(28)16-20(27)22(17-25)31-24/h16,18-19,21-29H,3-15,17H2,1-2H3/t18?,19-,21?,22?,23+,24?/m0/s1.
What are the key properties of 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol?
2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol has a molecular weight of 446.63 g/mol, XLogP of 3.58, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol is sourced from PubChem (CID 71018510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).