(3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol

C13H22O4 — CID 23726162

IUPAC(3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol
SMILESCOCO[C@@]1(C)CCC2=CC(O)C(O)C[C@@]21C
InChIInChI=1S/C13H22O4/c1-12-7-11(15)10(14)6-9(12)4-5-13(12,2)17-8-16-3/h6,10-11,14-15H,4-5,7-8H2,1-3H3/t10?,11?,12-,13-/m0/s1
InChIKeyDKOXVNCWEDVNFI-TYUFSLCMSA-N
MW242.31 g/mol
LogP1.22
Rot. Bonds3

About (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol

(3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol (PubChem CID 23726162) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol.

Molecular Properties

Compound Name(3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol
PubChem CID23726162
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol
SMILESCOCO[C@@]1(C)CCC2=CC(O)C(O)C[C@@]21C
InChIInChI=1S/C13H22O4/c1-12-7-11(15)10(14)6-9(12)4-5-13(12,2)17-8-16-3/h6,10-11,14-15H,4-5,7-8H2,1-3H3/t10?,11?,12-,13-/m0/s1
InChIKeyDKOXVNCWEDVNFI-TYUFSLCMSA-N
XLogP1.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
CID 11746745
(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162817254
(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9R,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,12a-dimethyl-10-methylidene-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162817258
2-(7-Hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-4-ene-1,3-diol
CID 127054544
7a-Methyl-1-(tetrahydro-2H-pyran-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-5-ol
CID 559239
(1S,6S)-10,11-bis(methoxymethoxymethyl)tricyclo[4.3.2.01,6]undeca-3,10-dien-2-ol
CID 10448108
(1S,5S,7aS)-7a-methyl-1-(oxan-2-yloxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 22214782
(1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol
CID 53474854
(2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol
CID 54589626
(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol
CID 100937721
(3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
CID 100950715
(3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol
CID 101421330

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
The IUPAC name of (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol (CID 23726162) is (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol.
What is the SMILES notation for (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
The canonical SMILES for (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol is COCO[C@@]1(C)CCC2=CC(O)C(O)C[C@@]21C.
What is the InChIKey of (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
The InChIKey is DKOXVNCWEDVNFI-TYUFSLCMSA-N. The full InChI is InChI=1S/C13H22O4/c1-12-7-11(15)10(14)6-9(12)4-5-13(12,2)17-8-16-3/h6,10-11,14-15H,4-5,7-8H2,1-3H3/t10?,11?,12-,13-/m0/s1.
What are the key properties of (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
(3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol has a molecular weight of 242.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-(methoxymethoxy)-3,3a-dimethyl-2,4,5,6-tetrahydro-1H-indene-5,6-diol is sourced from PubChem (CID 23726162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).