2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol

C20H34O2 — CID 73346118

IUPAC2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCO)O2
InChIInChI=1S/C20H34O2/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,22-20)13-14-21/h7,16,21H,6,8-14H2,1-5H3/t16-,18-,19-,20+/m0/s1
InChIKeyUEIPJHHLOSFGGH-FRYIKTPZSA-N
MW306.49 g/mol
LogP4.86
Rot. Bonds2

About 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol

2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol (PubChem CID 73346118) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol.

Molecular Properties

Compound Name2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol
PubChem CID73346118
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCO)O2
InChIInChI=1S/C20H34O2/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,22-20)13-14-21/h7,16,21H,6,8-14H2,1-5H3/t16-,18-,19-,20+/m0/s1
InChIKeyUEIPJHHLOSFGGH-FRYIKTPZSA-N
XLogP4.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol?
The IUPAC name of 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol (CID 73346118) is 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol.
What is the SMILES notation for 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol?
The canonical SMILES for 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCO)O2.
What is the InChIKey of 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol?
The InChIKey is UEIPJHHLOSFGGH-FRYIKTPZSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,22-20)13-14-21/h7,16,21H,6,8-14H2,1-5H3/t16-,18-,19-,20+/m0/s1.
What are the key properties of 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol?
2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol has a molecular weight of 306.49 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol is sourced from PubChem (CID 73346118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).