2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

C19H26O4 — CID 10829371

IUPAC2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC1=CC(=O)C2=C(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
InChIInChI=1S/C19H26O4/c1-12-6-5-7-18(4)16(12)14(20)10-13(2)19(18)9-8-17(3,23-19)11-15(21)22/h10H,5-9,11H2,1-4H3,(H,21,22)/t17-,18-,19+/m0/s1
InChIKeyXCJZURYTBYWKBH-GBESFXJTSA-N
MW318.41 g/mol
LogP3.80
Rot. Bonds2

About 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (PubChem CID 10829371) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
PubChem CID10829371
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC1=CC(=O)C2=C(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
InChIInChI=1S/C19H26O4/c1-12-6-5-7-18(4)16(12)14(20)10-13(2)19(18)9-8-17(3,23-19)11-15(21)22/h10H,5-9,11H2,1-4H3,(H,21,22)/t17-,18-,19+/m0/s1
InChIKeyXCJZURYTBYWKBH-GBESFXJTSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-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'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (CID 10829371) is 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is CC1=CC(=O)C2=C(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2.
What is the InChIKey of 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is XCJZURYTBYWKBH-GBESFXJTSA-N. The full InChI is InChI=1S/C19H26O4/c1-12-6-5-7-18(4)16(12)14(20)10-13(2)19(18)9-8-17(3,23-19)11-15(21)22/h10H,5-9,11H2,1-4H3,(H,21,22)/t17-,18-,19+/m0/s1.
What are the key properties of 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 318.41 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,8R,8aS)-2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 10829371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).