3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde

C22H30O5 — CID 143270652

IUPAC3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde
SMILESCC1CCC2C(C)(C)CCC[C@]2(C)C12OC2c1cc(O)c(O)c(C=O)c1O
InChIInChI=1S/C22H30O5/c1-12-6-7-16-20(2,3)8-5-9-21(16,4)22(12)19(27-22)13-10-15(24)18(26)14(11-23)17(13)25/h10-12,16,19,24-26H,5-9H2,1-4H3/t12?,16?,19?,21-,22?/m0/s1
InChIKeyYGUULSBZHWHVTQ-DDNGMCJMSA-N
MW374.48 g/mol
LogP4.69
Rot. Bonds2

About 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde

3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde (PubChem CID 143270652) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde.

Molecular Properties

Compound Name3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde
PubChem CID143270652
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde
SMILESCC1CCC2C(C)(C)CCC[C@]2(C)C12OC2c1cc(O)c(O)c(C=O)c1O
InChIInChI=1S/C22H30O5/c1-12-6-7-16-20(2,3)8-5-9-21(16,4)22(12)19(27-22)13-10-15(24)18(26)14(11-23)17(13)25/h10-12,16,19,24-26H,5-9H2,1-4H3/t12?,16?,19?,21-,22?/m0/s1
InChIKeyYGUULSBZHWHVTQ-DDNGMCJMSA-N
XLogP4.69
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde?
The IUPAC name of 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde (CID 143270652) is 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde.
What is the SMILES notation for 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde?
The canonical SMILES for 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde is CC1CCC2C(C)(C)CCC[C@]2(C)C12OC2c1cc(O)c(O)c(C=O)c1O.
What is the InChIKey of 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde?
The InChIKey is YGUULSBZHWHVTQ-DDNGMCJMSA-N. The full InChI is InChI=1S/C22H30O5/c1-12-6-7-16-20(2,3)8-5-9-21(16,4)22(12)19(27-22)13-10-15(24)18(26)14(11-23)17(13)25/h10-12,16,19,24-26H,5-9H2,1-4H3/t12?,16?,19?,21-,22?/m0/s1.
What are the key properties of 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde?
3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde has a molecular weight of 374.48 g/mol, XLogP of 4.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde is sourced from PubChem (CID 143270652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).