2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

C22H34O5 — CID 102342409

IUPAC2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)C(=O)C=C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H34O5/c1-15-17(25)13-18-19(3,4)7-6-8-20(18,5)22(15)10-9-21(14-23,27-22)11-12-26-16(2)24/h13,15,23H,6-12,14H2,1-5H3/t15-,20+,21+,22-/m1/s1
InChIKeyBEBCDUYLNQVSLW-NSEXGNSCSA-N
MW378.51 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (PubChem CID 102342409) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
PubChem CID102342409
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)C(=O)C=C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H34O5/c1-15-17(25)13-18-19(3,4)7-6-8-20(18,5)22(15)10-9-21(14-23,27-22)11-12-26-16(2)24/h13,15,23H,6-12,14H2,1-5H3/t15-,20+,21+,22-/m1/s1
InChIKeyBEBCDUYLNQVSLW-NSEXGNSCSA-N
XLogP3.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate with MolForge

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Related Compounds

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CID 101915762
[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2R)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The IUPAC name of 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (CID 102342409) is 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.
What is the SMILES notation for 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The canonical SMILES for 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is CC(=O)OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)C(=O)C=C1C(C)(C)CCC[C@@]12C.
What is the InChIKey of 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The InChIKey is BEBCDUYLNQVSLW-NSEXGNSCSA-N. The full InChI is InChI=1S/C22H34O5/c1-15-17(25)13-18-19(3,4)7-6-8-20(18,5)22(15)10-9-21(14-23,27-22)11-12-26-16(2)24/h13,15,23H,6-12,14H2,1-5H3/t15-,20+,21+,22-/m1/s1.
What are the key properties of 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate has a molecular weight of 378.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is sourced from PubChem (CID 102342409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).