[(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol

C22H38O4 — CID 7112170

IUPAC[(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol
SMILESC[C@@H]1CC[C@H]2[C@@]3(C)COC(C)(C)O[C@@H]3CC[C@]2(C)[C@@]12CC[C@@](C)(CO)O2
InChIInChI=1S/C22H38O4/c1-15-7-8-16-20(5)14-24-18(2,3)25-17(20)9-10-21(16,6)22(15)12-11-19(4,13-23)26-22/h15-17,23H,7-14H2,1-6H3/t15-,16+,17-,19+,20-,21+,22-/m1/s1
InChIKeyUJHGQFKKYLHYKM-NDCGZISHSA-N
MW366.54 g/mol
LogP4.29
Rot. Bonds1

About [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol

[(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol (PubChem CID 7112170) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol.

Molecular Properties

Compound Name[(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol
PubChem CID7112170
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name[(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol
SMILESC[C@@H]1CC[C@H]2[C@@]3(C)COC(C)(C)O[C@@H]3CC[C@]2(C)[C@@]12CC[C@@](C)(CO)O2
InChIInChI=1S/C22H38O4/c1-15-7-8-16-20(5)14-24-18(2,3)25-17(20)9-10-21(16,6)22(15)12-11-19(4,13-23)26-22/h15-17,23H,7-14H2,1-6H3/t15-,16+,17-,19+,20-,21+,22-/m1/s1
InChIKeyUJHGQFKKYLHYKM-NDCGZISHSA-N
XLogP4.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol with MolForge

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Related Compounds

[(2'S,4aR,6aS,7R,8S,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol
CID 7112171
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
(4a''S,5'R,6a''S,8''R,10b''R)-3'',3'',6a'',8'',10b''-pentamethyltetradecahydrodispiro[furan-3,2'-furan-5',7''-naphtho[2,1-d][1,3]dioxine]
CID 135639723
3'',3'',6''A,7,7,8'',10''B-Heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-D][1,3]dioxine]
CID 20975230
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626
2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-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]ethyl 4-chlorobenzoate
CID 124587100
2-[2'-[(3-chlorobenzoyl)oxymethyl]-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]ethyl 3-chlorobenzoate
CID 4837324
(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
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
2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
CID 162957607
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
(4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol
CID 90267927

Frequently Asked Questions

What is the IUPAC name of [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol?
The IUPAC name of [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol (CID 7112170) is [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol.
What is the SMILES notation for [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol?
The canonical SMILES for [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol is C[C@@H]1CC[C@H]2[C@@]3(C)COC(C)(C)O[C@@H]3CC[C@]2(C)[C@@]12CC[C@@](C)(CO)O2.
What is the InChIKey of [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol?
The InChIKey is UJHGQFKKYLHYKM-NDCGZISHSA-N. The full InChI is InChI=1S/C22H38O4/c1-15-7-8-16-20(5)14-24-18(2,3)25-17(20)9-10-21(16,6)22(15)12-11-19(4,13-23)26-22/h15-17,23H,7-14H2,1-6H3/t15-,16+,17-,19+,20-,21+,22-/m1/s1.
What are the key properties of [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol?
[(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol has a molecular weight of 366.54 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol is sourced from PubChem (CID 7112170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).