2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid

C20H32O5 — CID 162916298

IUPAC2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C[C@H]1O[C@@]1(CO)[C@]21CC[C@@](C)(CC(=O)O)O1
InChIInChI=1S/C20H32O5/c1-16(2)6-5-7-18(4)13(16)10-14-19(12-21,24-14)20(18)9-8-17(3,25-20)11-15(22)23/h13-14,21H,5-12H2,1-4H3,(H,22,23)/t13-,14+,17-,18-,19+,20-/m0/s1
InChIKeyYOGHSAKMXHLZPP-FFUZVNMOSA-N
MW352.47 g/mol
LogP3.14
Rot. Bonds3

About 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid

2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid (PubChem CID 162916298) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
PubChem CID162916298
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C[C@H]1O[C@@]1(CO)[C@]21CC[C@@](C)(CC(=O)O)O1
InChIInChI=1S/C20H32O5/c1-16(2)6-5-7-18(4)13(16)10-14-19(12-21,24-14)20(18)9-8-17(3,25-20)11-15(22)23/h13-14,21H,5-12H2,1-4H3,(H,22,23)/t13-,14+,17-,18-,19+,20-/m0/s1
InChIKeyYOGHSAKMXHLZPP-FFUZVNMOSA-N
XLogP3.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid (CID 162916298) is 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid is CC1(C)CCC[C@@]2(C)[C@H]1C[C@H]1O[C@@]1(CO)[C@]21CC[C@@](C)(CC(=O)O)O1.
What is the InChIKey of 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is YOGHSAKMXHLZPP-FFUZVNMOSA-N. The full InChI is InChI=1S/C20H32O5/c1-16(2)6-5-7-18(4)13(16)10-14-19(12-21,24-14)20(18)9-8-17(3,25-20)11-15(22)23/h13-14,21H,5-12H2,1-4H3,(H,22,23)/t13-,14+,17-,18-,19+,20-/m0/s1.
What are the key properties of 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid?
2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 352.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1aR,2'S,2aS,6aS,7S,7aR)-7a-(hydroxymethyl)-2',3,3,6a-tetramethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 162916298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).