(1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

C16H26O3 — CID 71606336

IUPAC(1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESC=CC[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C16H26O3/c1-4-5-12-13-8-16(7-11(13)6-14(12)17)18-9-15(2,3)10-19-16/h4,11-14,17H,1,5-10H2,2-3H3/t11-,12-,13+,14-/m1/s1
InChIKeyDDDHVGUFTRKECW-YIYPIFLZSA-N
MW266.38 g/mol
LogP2.74
Rot. Bonds2

About (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

(1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 71606336) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID71606336
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESC=CC[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C16H26O3/c1-4-5-12-13-8-16(7-11(13)6-14(12)17)18-9-15(2,3)10-19-16/h4,11-14,17H,1,5-10H2,2-3H3/t11-,12-,13+,14-/m1/s1
InChIKeyDDDHVGUFTRKECW-YIYPIFLZSA-N
XLogP2.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'R,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-ol
CID 90681906
(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-ol
CID 90681907
(1'S,5'S,6'S,8'S)-5,5-dimethyl-2'-methylidenespiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undecane]-6'-ol
CID 21587952
(1'S,5'S,6'R,8'S)-5,5-dimethyl-2'-methylidenespiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undecane]-6'-ol
CID 21587953
(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-ol
CID 89113912
1'-(3-hydroxy-4-methyloct-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 123366979
1-(1,3',4,4',5',5',8-Heptamethylspiro[2-oxabicyclo[3.2.1]octane-3,2'-oxolane]-8-yl)prop-2-en-1-ol
CID 123638200
(2R,3aR)-1-ethenyl-5-(3-hydroxy-2,2-dimethylpropoxy)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 141774387
(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 163712069
(1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 10665723
(1'R,2'S,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 10689351
(1'R,2'R,3'aR,6'aS)-1'-[(E,1R)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 10713015

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (CID 71606336) is (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is C=CC[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is DDDHVGUFTRKECW-YIYPIFLZSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-5-12-13-8-16(7-11(13)6-14(12)17)18-9-15(2,3)10-19-16/h4,11-14,17H,1,5-10H2,2-3H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
(1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 266.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 71606336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).