3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C22H30O5 — CID 44566658

IUPAC3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@@]3(C)CC[C@@H]2C)C1=O
InChIInChI=1S/C22H30O5/c1-13-5-7-20(2)11-22(12-27-22)8-6-17(20)21(13,3)10-14-18(24)15(23)9-16(26-4)19(14)25/h9,13,17,24H,5-8,10-12H2,1-4H3/t13-,17+,20+,21+,22+/m0/s1
InChIKeyGADBSBRCTMKTAH-NASZQUBRSA-N
MW374.48 g/mol
LogP3.88
Rot. Bonds3

About 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 44566658) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID44566658
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@@]3(C)CC[C@@H]2C)C1=O
InChIInChI=1S/C22H30O5/c1-13-5-7-20(2)11-22(12-27-22)8-6-17(20)21(13,3)10-14-18(24)15(23)9-16(26-4)19(14)25/h9,13,17,24H,5-8,10-12H2,1-4H3/t13-,17+,20+,21+,22+/m0/s1
InChIKeyGADBSBRCTMKTAH-NASZQUBRSA-N
XLogP3.88
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 44566658) is 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@@]3(C)CC[C@@H]2C)C1=O.
What is the InChIKey of 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is GADBSBRCTMKTAH-NASZQUBRSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-5-7-20(2)11-22(12-27-22)8-6-17(20)21(13,3)10-14-18(24)15(23)9-16(26-4)19(14)25/h9,13,17,24H,5-8,10-12H2,1-4H3/t13-,17+,20+,21+,22+/m0/s1.
What are the key properties of 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 374.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4aR,6R,8aR)-1,2,4a-trimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 44566658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).