8-[(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]octane-1,6-diol

C18H32O5 — CID 70535358

IUPAC8-[(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]octane-1,6-diol
SMILESOCCCCCC(O)CC[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C18H32O5/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/h13-17,19-21H,1-12H2/t13-,14?,15+,16+,17+/m0/s1
InChIKeySQNYPMDQDRRPMX-KHGQFXJMSA-N
MW328.45 g/mol
LogP1.83
Rot. Bonds8

About 8-[(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]octane-1,6-diol

8-[(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]octane-1,6-diol (PubChem CID 70535358) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 8-[(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]octane-1,6-diol.

Molecular Properties

Compound Name8-[(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]octane-1,6-diol
PubChem CID70535358
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name8-[(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]octane-1,6-diol
SMILESOCCCCCC(O)CC[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C18H32O5/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/h13-17,19-21H,1-12H2/t13-,14?,15+,16+,17+/m0/s1
InChIKeySQNYPMDQDRRPMX-KHGQFXJMSA-N
XLogP1.83
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(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]octane-1,6-diol with MolForge

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Related Compounds

(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
(3aS,3bR,6aS,7S,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-7-ol
CID 13967840
(1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol
CID 139057879
(1'R,3'aR,9'R,9'aR)-1',8',8'-trimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7,9,9a-octahydro-1H-cyclopenta[8]annulene]-9'-ol
CID 139057880
(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
[(2'R,3'S,3'aS,6'aS)-3'-hydroxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl]methyl acetate
CID 162411278
CID 162412663
CID 162412663
(R)-1-((3aR,5R,6R,6aR)-3a-(2-hydroxyethyl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889759
(R)-1-((3aR,5R,6R,6aR)-3a-((S)-1-hydroxypropan-2-yl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889850
(3'aalpha,4'alpha,5'beta,6'aalpha)-5'-(((tert-Butyl)dimethylsilyl)oxy)hexahydrospiro(1,3-dioxolane-2,2'(1'H)-pentalene)-4'-methanol
CID 11023956
Tricyclo[6.3.0.0(1,5)]undecan-10-ol, 4-[(2-methoxyethoxy)methoxy]-5-methyl-
CID 560627
(1'S,2'S,3'aS,6'aR)-1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 130763756

Frequently Asked Questions

What is the IUPAC name of 8-[(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]octane-1,6-diol?
The IUPAC name of 8-[(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]octane-1,6-diol (CID 70535358) is 8-[(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]octane-1,6-diol.
What is the SMILES notation for 8-[(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]octane-1,6-diol?
The canonical SMILES for 8-[(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]octane-1,6-diol is OCCCCCC(O)CC[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCCO3.
What is the InChIKey of 8-[(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]octane-1,6-diol?
The InChIKey is SQNYPMDQDRRPMX-KHGQFXJMSA-N. The full InChI is InChI=1S/C18H32O5/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/h13-17,19-21H,1-12H2/t13-,14?,15+,16+,17+/m0/s1.
What are the key properties of 8-[(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]octane-1,6-diol?
8-[(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]octane-1,6-diol has a molecular weight of 328.45 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(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]octane-1,6-diol is sourced from PubChem (CID 70535358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).