1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one

C18H30O5 — CID 70535302

IUPAC1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one
SMILESO=C(CCCCCO)CC[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C18H30O5/c19-7-3-1-2-4-14(20)5-6-15-16-12-18(22-8-9-23-18)11-13(16)10-17(15)21/h13,15-17,19,21H,1-12H2/t13-,15+,16+,17+/m0/s1
InChIKeyLSZCMFQQXBPLEY-RKTXRCNFSA-N
MW326.43 g/mol
LogP2.04
Rot. Bonds8

About 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one

1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one (PubChem CID 70535302) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one.

Molecular Properties

Compound Name1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one
PubChem CID70535302
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one
SMILESO=C(CCCCCO)CC[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C18H30O5/c19-7-3-1-2-4-14(20)5-6-15-16-12-18(22-8-9-23-18)11-13(16)10-17(15)21/h13,15-17,19,21H,1-12H2/t13-,15+,16+,17+/m0/s1
InChIKeyLSZCMFQQXBPLEY-RKTXRCNFSA-N
XLogP2.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one?
The IUPAC name of 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one (CID 70535302) is 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one.
What is the SMILES notation for 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one?
The canonical SMILES for 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one is O=C(CCCCCO)CC[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCCO3.
What is the InChIKey of 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one?
The InChIKey is LSZCMFQQXBPLEY-RKTXRCNFSA-N. The full InChI is InChI=1S/C18H30O5/c19-7-3-1-2-4-14(20)5-6-15-16-12-18(22-8-9-23-18)11-13(16)10-17(15)21/h13,15-17,19,21H,1-12H2/t13-,15+,16+,17+/m0/s1.
What are the key properties of 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one?
1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one has a molecular weight of 326.43 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one is sourced from PubChem (CID 70535302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).