(3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol

C18H32O7 — CID 135005633

IUPAC(3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
SMILESCCC(O)(CC)CC1(O)C2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C18H32O7/c1-7-16(19,8-2)10-17(20)13-12(23-15(5,6)24-13)9-21-18(17)11-22-14(3,4)25-18/h12-13,19-20H,7-11H2,1-6H3/t12-,13?,17?,18+/m1/s1
InChIKeyVNCLGZRIANCWPC-KUPSXRCWSA-N
MW360.45 g/mol
LogP1.69
Rot. Bonds4

About (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol

(3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol (PubChem CID 135005633) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol.

Molecular Properties

Compound Name(3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
PubChem CID135005633
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name(3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
SMILESCCC(O)(CC)CC1(O)C2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C18H32O7/c1-7-16(19,8-2)10-17(20)13-12(23-15(5,6)24-13)9-21-18(17)11-22-14(3,4)25-18/h12-13,19-20H,7-11H2,1-6H3/t12-,13?,17?,18+/m1/s1
InChIKeyVNCLGZRIANCWPC-KUPSXRCWSA-N
XLogP1.69
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol?
The IUPAC name of (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol (CID 135005633) is (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol.
What is the SMILES notation for (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol?
The canonical SMILES for (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol is CCC(O)(CC)CC1(O)C2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2.
What is the InChIKey of (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol?
The InChIKey is VNCLGZRIANCWPC-KUPSXRCWSA-N. The full InChI is InChI=1S/C18H32O7/c1-7-16(19,8-2)10-17(20)13-12(23-15(5,6)24-13)9-21-18(17)11-22-14(3,4)25-18/h12-13,19-20H,7-11H2,1-6H3/t12-,13?,17?,18+/m1/s1.
What are the key properties of (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol?
(3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol has a molecular weight of 360.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S)-7'-(2-ethyl-2-hydroxybutyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol is sourced from PubChem (CID 135005633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).