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

C20H34O4 — CID 56611251

IUPAC1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one
SMILESCCCCCC(C)CCC(=O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C20H34O4/c1-3-4-5-6-14(2)7-8-17(21)19-16-13-20(23-9-10-24-20)12-15(16)11-18(19)22/h14-16,18-19,22H,3-13H2,1-2H3/t14?,15-,16+,18-,19+/m1/s1
InChIKeyYTHHIVDMMHWKBO-ACONZIGYSA-N
MW338.49 g/mol
LogP3.70
Rot. Bonds8

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

1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one (PubChem CID 56611251) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one.

Molecular Properties

Compound Name1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one
PubChem CID56611251
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one
SMILESCCCCCC(C)CCC(=O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C20H34O4/c1-3-4-5-6-14(2)7-8-17(21)19-16-13-20(23-9-10-24-20)12-15(16)11-18(19)22/h14-16,18-19,22H,3-13H2,1-2H3/t14?,15-,16+,18-,19+/m1/s1
InChIKeyYTHHIVDMMHWKBO-ACONZIGYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one
CID 90682020
1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-fluorooctan-1-one
CID 56634178
(3aR,5R,6R,6aR)-3a-((S)-1-hydroxypropan-2-yl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolane]-6-carbaldehyde
CID 164889818
(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one
CID 53355433
(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'-carbaldehyde
CID 12783071
methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
CID 13038018
methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 13038020
(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 13245530
(1SR,5RS)-2-ethoxycarbonyl-7,7-ethylenedioxybicyclo[3.3.0]octan-3-one
CID 14061410
(1R,5S)-7,7-ethylenedioxy-2-ethoxycarbonylbicyclo [3,3,0]octan-3-one
CID 14061411
(1S,5R)-2-ethoxycarbonyl-7,7-ethylenedioxybicyclo[3.3.0]octan-3-one
CID 14061412
(1S,5R,6R,7S)-3,3-ethylenedioxy-7-hydroxy-6-ethoxycarbonylbicyclo [3.3.0]octane
CID 14061415

Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one?
The IUPAC name of 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one (CID 56611251) is 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one.
What is the SMILES notation for 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one?
The canonical SMILES for 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one is CCCCCC(C)CCC(=O)[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'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one?
The InChIKey is YTHHIVDMMHWKBO-ACONZIGYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-4-5-6-14(2)7-8-17(21)19-16-13-20(23-9-10-24-20)12-15(16)11-18(19)22/h14-16,18-19,22H,3-13H2,1-2H3/t14?,15-,16+,18-,19+/m1/s1.
What are the key properties of 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one?
1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one has a molecular weight of 338.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one is sourced from PubChem (CID 56611251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).