2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

C22H36O5 — CID 122398230

IUPAC2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H](C)[C@]23CC[C@](C)(CC(=O)O)O3)C1(C)C
InChIInChI=1S/C22H36O5/c1-14-7-8-16-19(3,4)17(26-15(2)23)9-10-21(16,6)22(14)12-11-20(5,27-22)13-18(24)25/h14,16-17H,7-13H2,1-6H3,(H,24,25)/t14-,16-,17+,20+,21-,22+/m0/s1
InChIKeyYFZJQIIMAQTITD-ROOHJKHHSA-N
MW380.53 g/mol
LogP4.57
Rot. Bonds3

About 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (PubChem CID 122398230) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
PubChem CID122398230
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H](C)[C@]23CC[C@](C)(CC(=O)O)O3)C1(C)C
InChIInChI=1S/C22H36O5/c1-14-7-8-16-19(3,4)17(26-15(2)23)9-10-21(16,6)22(14)12-11-20(5,27-22)13-18(24)25/h14,16-17H,7-13H2,1-6H3,(H,24,25)/t14-,16-,17+,20+,21-,22+/m0/s1
InChIKeyYFZJQIIMAQTITD-ROOHJKHHSA-N
XLogP4.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (CID 122398230) is 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H](C)[C@]23CC[C@](C)(CC(=O)O)O3)C1(C)C.
What is the InChIKey of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is YFZJQIIMAQTITD-ROOHJKHHSA-N. The full InChI is InChI=1S/C22H36O5/c1-14-7-8-16-19(3,4)17(26-15(2)23)9-10-21(16,6)22(14)12-11-20(5,27-22)13-18(24)25/h14,16-17H,7-13H2,1-6H3,(H,24,25)/t14-,16-,17+,20+,21-,22+/m0/s1.
What are the key properties of 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 380.53 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,3R,4aS,7S,8R,8aS)-3-acetyloxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 122398230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).