(2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol

C20H36O3 — CID 637137

IUPAC(2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
SMILESC[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12CC[C@@](C)(CCO)O2
InChIInChI=1S/C20H36O3/c1-14-6-7-15-17(2,3)16(22)8-9-19(15,5)20(14)11-10-18(4,23-20)12-13-21/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyIFDKAJZHSHFNDP-AEVHBADWSA-N
MW324.51 g/mol
LogP3.91
Rot. Bonds2

About (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol

(2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol (PubChem CID 637137) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
PubChem CID637137
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
SMILESC[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12CC[C@@](C)(CCO)O2
InChIInChI=1S/C20H36O3/c1-14-6-7-15-17(2,3)16(22)8-9-19(15,5)20(14)11-10-18(4,23-20)12-13-21/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyIFDKAJZHSHFNDP-AEVHBADWSA-N
XLogP3.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol with MolForge

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Related Compounds

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1-(5-hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
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5'-(2-Hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8A-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolan]-6-OL
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(1S,4S,5R,7S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol
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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
The IUPAC name of (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol (CID 637137) is (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol.
What is the SMILES notation for (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
The canonical SMILES for (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol is C[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@]12CC[C@@](C)(CCO)O2.
What is the InChIKey of (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
The InChIKey is IFDKAJZHSHFNDP-AEVHBADWSA-N. The full InChI is InChI=1S/C20H36O3/c1-14-6-7-15-17(2,3)16(22)8-9-19(15,5)20(14)11-10-18(4,23-20)12-13-21/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16-,18-,19+,20-/m0/s1.
What are the key properties of (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
(2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol has a molecular weight of 324.51 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol is sourced from PubChem (CID 637137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).