(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol

C19H32O6 — CID 54036644

IUPAC(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
SMILESCC(C)CCC=C[C@@]1(O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C19H32O6/c1-13(2)9-7-8-10-18(20)15-14(23-17(5,6)24-15)11-21-19(18)12-22-16(3,4)25-19/h8,10,13-15,20H,7,9,11-12H2,1-6H3/t14-,15-,18-,19+/m1/s1
InChIKeyLJKWJHFOVLMNBO-RGCFKVTRSA-N
MW356.46 g/mol
LogP2.74
Rot. Bonds4

About (3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol

(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol (PubChem CID 54036644) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[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'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
PubChem CID54036644
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol
SMILESCC(C)CCC=C[C@@]1(O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C19H32O6/c1-13(2)9-7-8-10-18(20)15-14(23-17(5,6)24-15)11-21-19(18)12-22-16(3,4)25-19/h8,10,13-15,20H,7,9,11-12H2,1-6H3/t14-,15-,18-,19+/m1/s1
InChIKeyLJKWJHFOVLMNBO-RGCFKVTRSA-N
XLogP2.74
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[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'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[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'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol (CID 54036644) is (3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[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'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[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'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol is CC(C)CCC=C[C@@]1(O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2.
What is the InChIKey of (3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol?
The InChIKey is LJKWJHFOVLMNBO-RGCFKVTRSA-N. The full InChI is InChI=1S/C19H32O6/c1-13(2)9-7-8-10-18(20)15-14(23-17(5,6)24-15)11-21-19(18)12-22-16(3,4)25-19/h8,10,13-15,20H,7,9,11-12H2,1-6H3/t14-,15-,18-,19+/m1/s1.
What are the key properties of (3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol?
(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol has a molecular weight of 356.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-(5-methylhex-1-enyl)spiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-ol is sourced from PubChem (CID 54036644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).