(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol

C10H16O4 — CID 90682014

IUPAC(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
SMILESO[C@@H]1[C@H]2CCC3(OCCO3)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H16O4/c11-8-5-7-6(9(8)12)1-2-10(7)13-3-4-14-10/h6-9,11-12H,1-5H2/t6-,7-,8-,9+/m0/s1
InChIKeySHRSBLICNIQVFA-XSPKLOCKSA-N
MW200.23 g/mol
LogP-0.12
Rot. Bonds

About (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol

(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol (PubChem CID 90682014) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol.

Molecular Properties

Compound Name(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
PubChem CID90682014
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
SMILESO[C@@H]1[C@H]2CCC3(OCCO3)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H16O4/c11-8-5-7-6(9(8)12)1-2-10(7)13-3-4-14-10/h6-9,11-12H,1-5H2/t6-,7-,8-,9+/m0/s1
InChIKeySHRSBLICNIQVFA-XSPKLOCKSA-N
XLogP-0.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol with MolForge

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Related Compounds

(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
CID 90682015
1,4-Dioxaspiro[4.4]nonane, 7,8-bis(hydroxymethyl)-
CID 593822
(4R,6S)-4-(hydroxymethyl)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
CID 134832532
(3aR,4S,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134888901
CID 135040833
CID 135040833
CID 162412663
CID 162412663
(3'aalpha,4'alpha,5'beta,6'aalpha)-Hexahydro-5'-((tetrahydro-2H-pyran-2-yl)oxy)spiro(1,3-dioxolane-2,2'(1'H)-pentalene)-4-methanol
CID 56843599
(3'aa,4'a,5',6'aa)-hexahydro-5'-[(tetrahydro-2H-pyran-2-yl)oxy]spiro[1,3-dioxolane-2,2'(1'H)-pentalene]-4-methanol
CID 76419601
2,2-Dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-5-ol
CID 356025
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(2-hydroxyethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560113
(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol
CID 10081958
(1S,2R,6R,8S,9S,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol
CID 21728697

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
The IUPAC name of (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol (CID 90682014) is (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol.
What is the SMILES notation for (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
The canonical SMILES for (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol is O[C@@H]1[C@H]2CCC3(OCCO3)[C@H]2C[C@@H]1O.
What is the InChIKey of (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
The InChIKey is SHRSBLICNIQVFA-XSPKLOCKSA-N. The full InChI is InChI=1S/C10H16O4/c11-8-5-7-6(9(8)12)1-2-10(7)13-3-4-14-10/h6-9,11-12H,1-5H2/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol has a molecular weight of 200.23 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol is sourced from PubChem (CID 90682014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).