(Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol

C12H22O4 — CID 126636767

IUPAC(Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol
SMILESC[C@H](O)[C@H](C)/C=C\C(O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-8(9(2)13)5-6-10(14)11-7-15-12(3,4)16-11/h5-6,8-11,13-14H,7H2,1-4H3/b6-5-/t8-,9+,10?,11+/m1/s1
InChIKeyHKKGDXUWHROGKU-QGLJZTNDSA-N
MW230.30 g/mol
LogP1.07
Rot. Bonds4

About (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol

(Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol (PubChem CID 126636767) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol.

Molecular Properties

Compound Name(Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol
PubChem CID126636767
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol
SMILESC[C@H](O)[C@H](C)/C=C\C(O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-8(9(2)13)5-6-10(14)11-7-15-12(3,4)16-11/h5-6,8-11,13-14H,7H2,1-4H3/b6-5-/t8-,9+,10?,11+/m1/s1
InChIKeyHKKGDXUWHROGKU-QGLJZTNDSA-N
XLogP1.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol?
The IUPAC name of (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol (CID 126636767) is (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol.
What is the SMILES notation for (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol?
The canonical SMILES for (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol is C[C@H](O)[C@H](C)/C=C\C(O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol?
The InChIKey is HKKGDXUWHROGKU-QGLJZTNDSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(9(2)13)5-6-10(14)11-7-15-12(3,4)16-11/h5-6,8-11,13-14H,7H2,1-4H3/b6-5-/t8-,9+,10?,11+/m1/s1.
What are the key properties of (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol?
(Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol has a molecular weight of 230.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-ene-1,5-diol is sourced from PubChem (CID 126636767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).