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

C20H36O4 — CID 162992918

IUPAC5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol
SMILESCC1CC(O)C2C(C)(C)CCCC2(C)C12CCC(CO)(CCO)O2
InChIInChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3
InChIKeyMBCYMSZGEMPFQT-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.88
Rot. Bonds3

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

5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol (PubChem CID 162992918) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol.

Molecular Properties

Compound Name5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol
PubChem CID162992918
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol
SMILESCC1CC(O)C2C(C)(C)CCCC2(C)C12CCC(CO)(CCO)O2
InChIInChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3
InChIKeyMBCYMSZGEMPFQT-UHFFFAOYSA-N
XLogP2.88
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol
CID 3716021
(1R,2S,4aS,5R,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;hydrate
CID 139291847
CID 101062384
CID 101062384
2-[(2'S,4aR,6aS,7R,8R,10aR,10bR)-2'-(hydroxymethyl)-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethanol
CID 124827837
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891
CID 162970471
CID 162970471
2-[(2'S,3S,4S,4aR,7R,8R,8aR)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 92506143
sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 23687889
(1R,4R,4aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11368827
2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 14653517
(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 154790821
CID 101077826
CID 101077826

Frequently Asked Questions

What is the IUPAC name of 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol?
The IUPAC name of 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol (CID 162992918) is 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol.
What is the SMILES notation for 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol?
The canonical SMILES for 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol is CC1CC(O)C2C(C)(C)CCCC2(C)C12CCC(CO)(CCO)O2.
What is the InChIKey of 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol?
The InChIKey is MBCYMSZGEMPFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3.
What are the key properties of 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol?
5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol has a molecular weight of 340.50 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(2-hydroxyethyl)-5'-(hydroxymethyl)-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-ol is sourced from PubChem (CID 162992918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).