(1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol

C20H34O3 — CID 10805807

IUPAC(1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol
SMILESCCCC[C@@]1(O)C(C)=CC[C@H]2C(C)(C)CC3(C[C@@]21C)OCCO3
InChIInChI=1S/C20H34O3/c1-6-7-10-20(21)15(2)8-9-16-17(3,4)13-19(14-18(16,20)5)22-11-12-23-19/h8,16,21H,6-7,9-14H2,1-5H3/t16-,18-,20+/m0/s1
InChIKeyPWYIOQDKEALHBR-XKGZKEIXSA-N
MW322.49 g/mol
LogP4.44
Rot. Bonds3

About (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol

(1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol (PubChem CID 10805807) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol.

Molecular Properties

Compound Name(1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol
PubChem CID10805807
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol
SMILESCCCC[C@@]1(O)C(C)=CC[C@H]2C(C)(C)CC3(C[C@@]21C)OCCO3
InChIInChI=1S/C20H34O3/c1-6-7-10-20(21)15(2)8-9-16-17(3,4)13-19(14-18(16,20)5)22-11-12-23-19/h8,16,21H,6-7,9-14H2,1-5H3/t16-,18-,20+/m0/s1
InChIKeyPWYIOQDKEALHBR-XKGZKEIXSA-N
XLogP4.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol with MolForge

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Related Compounds

(1R,3S,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 101353098
(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
CID 44626665
(1R,3S,4aS,4bR,7S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 155565147
(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
CID 46881128
[(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-ethoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 162957732
[(4aR,5S,6R,8aR)-5-[2-[(3S,5S)-5-ethoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 162957733
[(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 163068948
[(4aR,5S,6R,8aR)-5-[2-[(3S,5S)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 163068949
[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 163068950
(2R,3S,4R,4aR,8aR)-8-(hydroxymethyl)-4-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
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(13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol
CID 142960131
(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol
CID 53243681

Frequently Asked Questions

What is the IUPAC name of (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol?
The IUPAC name of (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol (CID 10805807) is (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol.
What is the SMILES notation for (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol?
The canonical SMILES for (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol is CCCC[C@@]1(O)C(C)=CC[C@H]2C(C)(C)CC3(C[C@@]21C)OCCO3.
What is the InChIKey of (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol?
The InChIKey is PWYIOQDKEALHBR-XKGZKEIXSA-N. The full InChI is InChI=1S/C20H34O3/c1-6-7-10-20(21)15(2)8-9-16-17(3,4)13-19(14-18(16,20)5)22-11-12-23-19/h8,16,21H,6-7,9-14H2,1-5H3/t16-,18-,20+/m0/s1.
What are the key properties of (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol?
(1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol has a molecular weight of 322.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aS,8'aS)-1'-butyl-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,7'-4,4a,6,8-tetrahydronaphthalene]-1'-ol is sourced from PubChem (CID 10805807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).