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

C20H32O4 — CID 164889850

IUPAC(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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([C@H](C)CO)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C20H32O4/c1-5-6-7-16(22)18(4)14(2)12-19(15(3)13-21)8-9-20(17(18)19)23-10-11-24-20/h14-17,21-22H,7-13H2,1-4H3/t14-,15-,16-,17+,18+,19-/m1/s1
InChIKeyAQYYGAMJJYLCQR-HMSXXHTOSA-N
MW336.47 g/mol
LogP2.57
Rot. Bonds4

About (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol (PubChem CID 164889850) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol
PubChem CID164889850
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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([C@H](C)CO)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C20H32O4/c1-5-6-7-16(22)18(4)14(2)12-19(15(3)13-21)8-9-20(17(18)19)23-10-11-24-20/h14-17,21-22H,7-13H2,1-4H3/t14-,15-,16-,17+,18+,19-/m1/s1
InChIKeyAQYYGAMJJYLCQR-HMSXXHTOSA-N
XLogP2.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.57
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-[(2S)-1-hydroxypropan-2-yl]-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
(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
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
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
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
3'-(3-Hydroxydodec-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259277
3'-(3-Hydroxyhept-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259279
3'-(6-Ethyl-3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259297

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-yl]pent-3-yn-1-ol (CID 164889850) is (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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([C@H](C)CO)CCC3(OCCO3)[C@H]21.
What is the InChIKey of (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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 AQYYGAMJJYLCQR-HMSXXHTOSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-6-7-16(22)18(4)14(2)12-19(15(3)13-21)8-9-20(17(18)19)23-10-11-24-20/h14-17,21-22H,7-13H2,1-4H3/t14-,15-,16-,17+,18+,19-/m1/s1.
What are the key properties of (1R)-1-[(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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 336.47 g/mol, XLogP of 2.57, 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-[(2S)-1-hydroxypropan-2-yl]-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 164889850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).