CID 90222838

C21H36O2 — CID 90222838

IUPAC—
SMILESC[C@@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]23C)CO1
InChIInChI=1S/C21H36O2/c1-15-7-8-17-18(3,4)9-6-10-19(17,5)21(15)12-11-20(23-21)13-16(2)22-14-20/h15-17H,6-14H2,1-5H3/t15-,16-,17+,19+,20+,21-/m1/s1
InChIKeyFBUSHOUVCPCMJV-BZYBLJFLSA-N
MW320.52 g/mol
LogP5.35
Rot. Bonds

About CID 90222838

CID 90222838 (PubChem CID 90222838) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol.

Molecular Properties

Compound NameCID 90222838
PubChem CID90222838
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name—
SMILESC[C@@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]23C)CO1
InChIInChI=1S/C21H36O2/c1-15-7-8-17-18(3,4)9-6-10-19(17,5)21(15)12-11-20(23-21)13-16(2)22-14-20/h15-17H,6-14H2,1-5H3/t15-,16-,17+,19+,20+,21-/m1/s1
InChIKeyFBUSHOUVCPCMJV-BZYBLJFLSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
(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
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
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
CID 163076817
CID 163076817
(7R,8R)-5',6'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
CID 22833270
5',6'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
CID 162911135
methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
CID 78160131
(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-methyloxirane;1,1,2-trimethylcyclohexane
CID 20977929
(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
2,6,6,10,11-pentamethyl-14-oxatetracyclo[9.2.1.01,10.02,7]tetradecane
CID 539256

Frequently Asked Questions

What is the IUPAC name of CID 90222838?
The IUPAC name of CID 90222838 (CID 90222838) is not available.
What is the SMILES notation for CID 90222838?
The canonical SMILES for CID 90222838 is C[C@@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]23C)CO1.
What is the InChIKey of CID 90222838?
The InChIKey is FBUSHOUVCPCMJV-BZYBLJFLSA-N. The full InChI is InChI=1S/C21H36O2/c1-15-7-8-17-18(3,4)9-6-10-19(17,5)21(15)12-11-20(23-21)13-16(2)22-14-20/h15-17H,6-14H2,1-5H3/t15-,16-,17+,19+,20+,21-/m1/s1.
What are the key properties of CID 90222838?
CID 90222838 has a molecular weight of 320.52 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90222838 is sourced from PubChem (CID 90222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).