(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol

C14H26O2 — CID 129073791

IUPAC(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol
SMILESCC[C@]12C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]1CC[C@H]2C
InChIInChI=1S/C14H26O2/c1-5-14-8-10(15)12(16)13(3,4)11(14)7-6-9(14)2/h9-12,15-16H,5-8H2,1-4H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyAKBVVVDGSDCIOP-YGEZULPYSA-N
MW226.36 g/mol
LogP2.58
Rot. Bonds1

About (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol

(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol (PubChem CID 129073791) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol.

Molecular Properties

Compound Name(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol
PubChem CID129073791
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol
SMILESCC[C@]12C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]1CC[C@H]2C
InChIInChI=1S/C14H26O2/c1-5-14-8-10(15)12(16)13(3,4)11(14)7-6-9(14)2/h9-12,15-16H,5-8H2,1-4H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyAKBVVVDGSDCIOP-YGEZULPYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol with MolForge

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Related Compounds

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CID 155483870
(1R,2S,5R,7R,9R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol
CID 133083101
(1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol
CID 67218234
(1R,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
CID 146158844
(1R,2R,5S,7S,8R,10S)-2,6,6,8-tetramethyl-9-oxatetracyclo[5.4.1.01,5.08,10]dodecane
CID 98154257
(1S,2S,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 1201552
(1S,2S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 150596922
(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane
CID 90474697
methanol;2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane
CID 517651
propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 67218541
(1R,3S,7S,8S,10S,13S)-5,5,7,9,9,13-hexamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 168844007
(1R,3S,7R,8R,10R,13R)-5,5,7,9,9,13-hexamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 139598020

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol?
The IUPAC name of (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol (CID 129073791) is (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol.
What is the SMILES notation for (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol?
The canonical SMILES for (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol is CC[C@]12C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]1CC[C@H]2C.
What is the InChIKey of (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol?
The InChIKey is AKBVVVDGSDCIOP-YGEZULPYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-14-8-10(15)12(16)13(3,4)11(14)7-6-9(14)2/h9-12,15-16H,5-8H2,1-4H3/t9-,10-,11+,12-,14-/m1/s1.
What are the key properties of (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol?
(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol has a molecular weight of 226.36 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol is sourced from PubChem (CID 129073791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).