(4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol

C13H20O4 — CID 162410989

IUPAC(4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol
SMILESOC1C[C@H]2[C@H](CO1)C[C@H]1[C@@H]2CCC12OCCO2
InChIInChI=1S/C13H20O4/c14-12-6-10-8(7-15-12)5-11-9(10)1-2-13(11)16-3-4-17-13/h8-12,14H,1-7H2/t8-,9+,10-,11-,12?/m0/s1
InChIKeyHANVRDJPOPFJGF-DHLNJSKSSA-N
MW240.30 g/mol
LogP1.13
Rot. Bonds

About (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol

(4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol (PubChem CID 162410989) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol.

Molecular Properties

Compound Name(4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol
PubChem CID162410989
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol
SMILESOC1C[C@H]2[C@H](CO1)C[C@H]1[C@@H]2CCC12OCCO2
InChIInChI=1S/C13H20O4/c14-12-6-10-8(7-15-12)5-11-9(10)1-2-13(11)16-3-4-17-13/h8-12,14H,1-7H2/t8-,9+,10-,11-,12?/m0/s1
InChIKeyHANVRDJPOPFJGF-DHLNJSKSSA-N
XLogP1.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol with MolForge

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Related Compounds

2,10-Dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
CID 74951122
(2aS,4R,4aR)-Hexahydro-2H-1,7-dioxacyclopenta[cd]indene-2a,4(3H)-diol
CID 71716363
Cistanin
CID 44205314
(1R,4R,6S,7R,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol
CID 138979762
(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol
CID 138979764
(4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
CID 5315925
(1s,2s,3r,4r,5s,6r,8r)-3-(Hydroxymethyl)-5-methylspiro[9,11-dioxatricyclo[6,2,1,0 2,6]undecane-7,2'-[1,3]dioxolan]-4-ol
CID 129753496
(1s,2s,4r,5r,6r,8r)-7,7-Ethylenedi-oxy-5-hydroxymethyl-9,11-dioxatricyclo[6,2,1,0 2,6]-undecan-4-ol
CID 129758568
CID 162412663
CID 162412663
(1'S,2'S,3'R,4'S,6'R,8'R)-3'-(hydroxymethyl)spiro[1,3-dioxolane-2,7'-9,11-dioxatricyclo[6.2.1.02,6]undecane]-4'-ol
CID 177545974
(1'S,2'S,4'R,5'S,6'S,8'R)-5'-(hydroxymethyl)spiro[1,3-dioxolane-2,7'-9,11-dioxatricyclo[6.2.1.02,6]undecane]-4'-ol
CID 177545975
(1'S,2'S,3'R,4'R,6'R,8'R)-3'-(hydroxymethyl)spiro[1,3-dioxolane-2,7'-9,11-dioxatricyclo[6.2.1.02,6]undecane]-4'-ol
CID 177545977

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol?
The IUPAC name of (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol (CID 162410989) is (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol.
What is the SMILES notation for (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol?
The canonical SMILES for (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol is OC1C[C@H]2[C@H](CO1)C[C@H]1[C@@H]2CCC12OCCO2.
What is the InChIKey of (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol?
The InChIKey is HANVRDJPOPFJGF-DHLNJSKSSA-N. The full InChI is InChI=1S/C13H20O4/c14-12-6-10-8(7-15-12)5-11-9(10)1-2-13(11)16-3-4-17-13/h8-12,14H,1-7H2/t8-,9+,10-,11-,12?/m0/s1.
What are the key properties of (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol?
(4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol has a molecular weight of 240.30 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol is sourced from PubChem (CID 162410989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).