(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol

C19H30O4 — CID 164889759

IUPAC(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol
SMILESCC#CC[C@@H](O)[C@]1(C)[C@H](C)C[C@@]2(CCO)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C19H30O4/c1-4-5-6-15(21)17(3)14(2)13-18(9-10-20)7-8-19(16(17)18)22-11-12-23-19/h14-16,20-21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyRHBWVOHBPIHNKE-ZBRFXRBCSA-N
MW322.45 g/mol
LogP2.33
Rot. Bonds4

About (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol

(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol (PubChem CID 164889759) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol
PubChem CID164889759
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol
SMILESCC#CC[C@@H](O)[C@]1(C)[C@H](C)C[C@@]2(CCO)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C19H30O4/c1-4-5-6-15(21)17(3)14(2)13-18(9-10-20)7-8-19(16(17)18)22-11-12-23-19/h14-16,20-21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyRHBWVOHBPIHNKE-ZBRFXRBCSA-N
XLogP2.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol with MolForge

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Related Compounds

(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
(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol
CID 134906382
(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
(1S)-1-[(1R,2R,4S)-2-(hydroxymethyl)-3,3-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopentyl]ethanol
CID 154720137
[(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-((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
Tricyclo[6.3.0.0(1,5)]undecan-10-ol, 4-[(2-methoxyethoxy)methoxy]-5-methyl-
CID 560627
(1R,3S,4R)-1-methyl-4-(trimethylsilylmethyl)-7,10-dioxadispiro[4.0.46.35]tridecan-3-ol
CID 11033875
(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
2'-(3-Hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
CID 12581353
3'-(3-Hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 12581358

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol?
The IUPAC name of (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol (CID 164889759) is (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol.
What is the SMILES notation for (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol?
The canonical SMILES for (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol is CC#CC[C@@H](O)[C@]1(C)[C@H](C)C[C@@]2(CCO)CCC3(OCCO3)[C@H]21.
What is the InChIKey of (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol?
The InChIKey is RHBWVOHBPIHNKE-ZBRFXRBCSA-N. The full InChI is InChI=1S/C19H30O4/c1-4-5-6-15(21)17(3)14(2)13-18(9-10-20)7-8-19(16(17)18)22-11-12-23-19/h14-16,20-21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol?
(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol has a molecular weight of 322.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol is sourced from PubChem (CID 164889759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).