[(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol

C16H26O5 — CID 56843599

IUPAC[(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol
SMILESOCC1COC2(C[C@H]3CC(OC4CCCCO4)C[C@H]3C2)O1
InChIInChI=1S/C16H26O5/c17-9-14-10-19-16(21-14)7-11-5-13(6-12(11)8-16)20-15-3-1-2-4-18-15/h11-15,17H,1-10H2/t11-,12+,13?,14?,15?,16?
InChIKeyPEKUEEVJHLWEGH-LHMJXJFVSA-N
MW298.38 g/mol
LogP1.82
Rot. Bonds3

About [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol

[(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol (PubChem CID 56843599) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol.

Molecular Properties

Compound Name[(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol
PubChem CID56843599
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol
SMILESOCC1COC2(C[C@H]3CC(OC4CCCCO4)C[C@H]3C2)O1
InChIInChI=1S/C16H26O5/c17-9-14-10-19-16(21-14)7-11-5-13(6-12(11)8-16)20-15-3-1-2-4-18-15/h11-15,17H,1-10H2/t11-,12+,13?,14?,15?,16?
InChIKeyPEKUEEVJHLWEGH-LHMJXJFVSA-N
XLogP1.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol?
The IUPAC name of [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol (CID 56843599) is [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol.
What is the SMILES notation for [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol?
The canonical SMILES for [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol is OCC1COC2(C[C@H]3CC(OC4CCCCO4)C[C@H]3C2)O1.
What is the InChIKey of [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol?
The InChIKey is PEKUEEVJHLWEGH-LHMJXJFVSA-N. The full InChI is InChI=1S/C16H26O5/c17-9-14-10-19-16(21-14)7-11-5-13(6-12(11)8-16)20-15-3-1-2-4-18-15/h11-15,17H,1-10H2/t11-,12+,13?,14?,15?,16?.
What are the key properties of [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol?
[(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol has a molecular weight of 298.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-4-yl]methanol is sourced from PubChem (CID 56843599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).