(1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol

C20H36O5 — CID 23010489

IUPAC(1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
SMILESC[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@]12CCC(CO)(CCO)O2
InChIInChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1
InChIKeyXYPPDQHBNJURHU-SSLRCSEFSA-N
MW356.50 g/mol
LogP1.85
Rot. Bonds4

About (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol

(1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol (PubChem CID 23010489) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol.

Molecular Properties

Compound Name(1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
PubChem CID23010489
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
SMILESC[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@]12CCC(CO)(CCO)O2
InChIInChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1
InChIKeyXYPPDQHBNJURHU-SSLRCSEFSA-N
XLogP1.85
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
The IUPAC name of (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol (CID 23010489) is (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol.
What is the SMILES notation for (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
The canonical SMILES for (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol is C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@]12CCC(CO)(CCO)O2.
What is the InChIKey of (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
The InChIKey is XYPPDQHBNJURHU-SSLRCSEFSA-N. The full InChI is InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1.
What are the key properties of (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol?
(1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol has a molecular weight of 356.50 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol is sourced from PubChem (CID 23010489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).