(2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol

C16H32O5 — CID 134844663

IUPAC(2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol
SMILESCOC1CC[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CO)O1
InChIInChI=1S/C16H32O5/c1-9-6-7-13(20-5)21-16(9)12(4)15(19)11(3)14(18)10(2)8-17/h9-19H,6-8H2,1-5H3/t9-,10-,11-,12-,13?,14-,15-,16-/m0/s1
InChIKeyKSOYCORXTLJHQH-JBGWIMBUSA-N
MW304.43 g/mol
LogP1.40
Rot. Bonds7

About (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol

(2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol (PubChem CID 134844663) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol
PubChem CID134844663
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol
SMILESCOC1CC[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CO)O1
InChIInChI=1S/C16H32O5/c1-9-6-7-13(20-5)21-16(9)12(4)15(19)11(3)14(18)10(2)8-17/h9-19H,6-8H2,1-5H3/t9-,10-,11-,12-,13?,14-,15-,16-/m0/s1
InChIKeyKSOYCORXTLJHQH-JBGWIMBUSA-N
XLogP1.40
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol?
The IUPAC name of (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol (CID 134844663) is (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol is COC1CC[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)CO)O1.
What is the InChIKey of (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol?
The InChIKey is KSOYCORXTLJHQH-JBGWIMBUSA-N. The full InChI is InChI=1S/C16H32O5/c1-9-6-7-13(20-5)21-16(9)12(4)15(19)11(3)14(18)10(2)8-17/h9-19H,6-8H2,1-5H3/t9-,10-,11-,12-,13?,14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol?
(2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol has a molecular weight of 304.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol is sourced from PubChem (CID 134844663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).