(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol

C12H18O3 — CID 53243681

IUPAC(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol
SMILESC[C@]12C=C[C@H](O)[C@@H]1CC1(CC2)OCCO1
InChIInChI=1S/C12H18O3/c1-11-3-2-10(13)9(11)8-12(5-4-11)14-6-7-15-12/h2-3,9-10,13H,4-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeyOXYVWBVSCPULHC-GARJFASQSA-N
MW210.27 g/mol
LogP1.47
Rot. Bonds

About (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol

(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol (PubChem CID 53243681) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol.

Molecular Properties

Compound Name(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol
PubChem CID53243681
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol
SMILESC[C@]12C=C[C@H](O)[C@@H]1CC1(CC2)OCCO1
InChIInChI=1S/C12H18O3/c1-11-3-2-10(13)9(11)8-12(5-4-11)14-6-7-15-12/h2-3,9-10,13H,4-8H2,1H3/t9-,10-,11+/m0/s1
InChIKeyOXYVWBVSCPULHC-GARJFASQSA-N
XLogP1.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 21775095
1,9,9a-Trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 73836603
(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 53248002
(E)-4-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)but-2-en-1-ol
CID 162407266
(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
CID 90662536
(8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
CID 361362
8'a-(Hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
CID 494450
(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
(4S,5S)-7,10-dioxadispiro[4.0.46.45]tetradec-2-en-4-ol
CID 11042022
[(4'aR,8'aR)-1',1'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,8a-tetrahydro-2H-naphthalene]-4'a-yl]methanol
CID 21770958
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol
CID 57777521
[(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol
CID 139672006

Frequently Asked Questions

What is the IUPAC name of (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol?
The IUPAC name of (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) is (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol.
What is the SMILES notation for (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol?
The canonical SMILES for (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol is C[C@]12C=C[C@H](O)[C@@H]1CC1(CC2)OCCO1.
What is the InChIKey of (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol?
The InChIKey is OXYVWBVSCPULHC-GARJFASQSA-N. The full InChI is InChI=1S/C12H18O3/c1-11-3-2-10(13)9(11)8-12(5-4-11)14-6-7-15-12/h2-3,9-10,13H,4-8H2,1H3/t9-,10-,11+/m0/s1.
What are the key properties of (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol?
(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol has a molecular weight of 210.27 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol is sourced from PubChem (CID 53243681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).