[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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

C22H32O5 — CID 162879921

IUPAC[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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
SMILESC=C[C@](C)(O)[C@H]1OC[C@@]2([C@@H]1OC(C)=O)[C@@H](C)CC[C@]1(C)C(C)=CC(=O)C[C@@H]21
InChIInChI=1S/C22H32O5/c1-7-21(6,25)18-19(27-15(4)23)22(12-26-18)13(2)8-9-20(5)14(3)10-16(24)11-17(20)22/h7,10,13,17-19,25H,1,8-9,11-12H2,2-6H3/t13-,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyVQKYCOGSSNIRIC-IRPBGNLYSA-N
MW376.49 g/mol
LogP3.21
Rot. Bonds3

About [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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

[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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 (PubChem CID 162879921) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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.

Molecular Properties

Compound Name[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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
PubChem CID162879921
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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
SMILESC=C[C@](C)(O)[C@H]1OC[C@@]2([C@@H]1OC(C)=O)[C@@H](C)CC[C@]1(C)C(C)=CC(=O)C[C@@H]21
InChIInChI=1S/C22H32O5/c1-7-21(6,25)18-19(27-15(4)23)22(12-26-18)13(2)8-9-20(5)14(3)10-16(24)11-17(20)22/h7,10,13,17-19,25H,1,8-9,11-12H2,2-6H3/t13-,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyVQKYCOGSSNIRIC-IRPBGNLYSA-N
XLogP3.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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 with MolForge

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Related Compounds

(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 129316698
[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
CID 163061983
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate
CID 102128909
(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
(4aR,7R,8R)-8-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-4,4a,7-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 10734211
[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162888777
[(1R,2R,4S,5S,6R,7S,10R,11S)-4-ethenyl-4,6,10,11-tetramethyl-12-oxo-5-tetracyclo[5.4.3.01,7.02,11]tetradecanyl] acetate
CID 102338404
4-[2-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162843032
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693

Frequently Asked Questions

What is the IUPAC name of [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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?
The IUPAC name of [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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 (CID 162879921) is [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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.
What is the SMILES notation for [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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?
The canonical SMILES for [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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 is C=C[C@](C)(O)[C@H]1OC[C@@]2([C@@H]1OC(C)=O)[C@@H](C)CC[C@]1(C)C(C)=CC(=O)C[C@@H]21.
What is the InChIKey of [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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?
The InChIKey is VQKYCOGSSNIRIC-IRPBGNLYSA-N. The full InChI is InChI=1S/C22H32O5/c1-7-21(6,25)18-19(27-15(4)23)22(12-26-18)13(2)8-9-20(5)14(3)10-16(24)11-17(20)22/h7,10,13,17-19,25H,1,8-9,11-12H2,2-6H3/t13-,17+,18-,19+,20+,21-,22+/m0/s1.
What are the key properties of [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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?
[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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 has a molecular weight of 376.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-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 is sourced from PubChem (CID 162879921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).