(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)

C27H44O16 — CID 158494943

IUPAC(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(C)(C)CC(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O4.6C3H4O2/c1-9(2,3)4-6(11)8(13)7(12)5-10;6*1-2-3(4)5/h6-8,10-13H,4-5H2,1-3H3;6*2H,1H2,(H,4,5)/t6?,7-,8+;;;;;;/m1....../s1
InChIKeyHJDUHSMUHKFMPL-QFZOTFMFSA-N
MW624.63 g/mol
LogP1.04
Rot. Bonds10

About (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)

(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid) (PubChem CID 158494943) has the molecular formula C27H44O16 and a molecular weight of 624.63 g/mol. Its IUPAC name is (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid).

Molecular Properties

Compound Name(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
PubChem CID158494943
Molecular FormulaC27H44O16
Molecular Weight624.63 g/mol
Exact Mass624.26
IUPAC Name(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(C)(C)CC(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O4.6C3H4O2/c1-9(2,3)4-6(11)8(13)7(12)5-10;6*1-2-3(4)5/h6-8,10-13H,4-5H2,1-3H3;6*2H,1H2,(H,4,5)/t6?,7-,8+;;;;;;/m1....../s1
InChIKeyHJDUHSMUHKFMPL-QFZOTFMFSA-N
XLogP1.04
TPSA304.72 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 51.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)?
The IUPAC name of (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid) (CID 158494943) is (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid).
What is the SMILES notation for (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)?
The canonical SMILES for (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(C)(C)CC(O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)?
The InChIKey is HJDUHSMUHKFMPL-QFZOTFMFSA-N. The full InChI is InChI=1S/C9H20O4.6C3H4O2/c1-9(2,3)4-6(11)8(13)7(12)5-10;6*1-2-3(4)5/h6-8,10-13H,4-5H2,1-3H3;6*2H,1H2,(H,4,5)/t6?,7-,8+;;;;;;/m1....../s1.
What are the key properties of (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)?
(2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid) has a molecular weight of 624.63 g/mol, XLogP of 1.04, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6,6-dimethylheptane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid) is sourced from PubChem (CID 158494943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).