3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid

C24H30O6 — CID 174648760

IUPAC3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid
SMILESCOc1cc(C)c(C(=O)O)c(O)c1[C@H]1C[C@]2(C)C3CC(C)(C)CC3C=C(C=O)[C@]12O
InChIInChI=1S/C24H30O6/c1-12-6-17(30-5)19(20(26)18(12)21(27)28)16-10-23(4)15-9-22(2,3)8-13(15)7-14(11-25)24(16,23)29/h6-7,11,13,15-16,26,29H,8-10H2,1-5H3,(H,27,28)/t13?,15?,16-,23-,24+/m1/s1
InChIKeyKGFWMYBHWXSTNX-PPFRAOHOSA-N
MW414.50 g/mol
LogP3.82
Rot. Bonds4

About 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid

3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid (PubChem CID 174648760) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid
PubChem CID174648760
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid
SMILESCOc1cc(C)c(C(=O)O)c(O)c1[C@H]1C[C@]2(C)C3CC(C)(C)CC3C=C(C=O)[C@]12O
InChIInChI=1S/C24H30O6/c1-12-6-17(30-5)19(20(26)18(12)21(27)28)16-10-23(4)15-9-22(2,3)8-13(15)7-14(11-25)24(16,23)29/h6-7,11,13,15-16,26,29H,8-10H2,1-5H3,(H,27,28)/t13?,15?,16-,23-,24+/m1/s1
InChIKeyKGFWMYBHWXSTNX-PPFRAOHOSA-N
XLogP3.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid?
The IUPAC name of 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid (CID 174648760) is 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid.
What is the SMILES notation for 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid?
The canonical SMILES for 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid is COc1cc(C)c(C(=O)O)c(O)c1[C@H]1C[C@]2(C)C3CC(C)(C)CC3C=C(C=O)[C@]12O.
What is the InChIKey of 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid?
The InChIKey is KGFWMYBHWXSTNX-PPFRAOHOSA-N. The full InChI is InChI=1S/C24H30O6/c1-12-6-17(30-5)19(20(26)18(12)21(27)28)16-10-23(4)15-9-22(2,3)8-13(15)7-14(11-25)24(16,23)29/h6-7,11,13,15-16,26,29H,8-10H2,1-5H3,(H,27,28)/t13?,15?,16-,23-,24+/m1/s1.
What are the key properties of 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid?
3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid has a molecular weight of 414.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,2aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl]-2-hydroxy-4-methoxy-6-methylbenzoic acid is sourced from PubChem (CID 174648760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).