(9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate

C23H28O8 — CID 163082768

IUPAC(9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate
SMILESCC(=O)OC1C2OC(=O)C3c4ccoc4CC(C32)C(C)(C=O)C12OC(C)(O)CC2(C)C
InChIInChI=1S/C23H28O8/c1-11(25)29-18-17-16-13(8-14-12(6-7-28-14)15(16)19(26)30-17)21(4,10-24)23(18)20(2,3)9-22(5,27)31-23/h6-7,10,13,15-18,27H,8-9H2,1-5H3
InChIKeyUGNZPDFYESFDHP-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.12
Rot. Bonds2

About (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate

(9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate (PubChem CID 163082768) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate.

Molecular Properties

Compound Name(9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate
PubChem CID163082768
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name(9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate
SMILESCC(=O)OC1C2OC(=O)C3c4ccoc4CC(C32)C(C)(C=O)C12OC(C)(O)CC2(C)C
InChIInChI=1S/C23H28O8/c1-11(25)29-18-17-16-13(8-14-12(6-7-28-14)15(16)19(26)30-17)21(4,10-24)23(18)20(2,3)9-22(5,27)31-23/h6-7,10,13,15-18,27H,8-9H2,1-5H3
InChIKeyUGNZPDFYESFDHP-UHFFFAOYSA-N
XLogP2.12
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate with MolForge

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Related Compounds

[(1R,8S,11S,13S,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 162946419
[(1S,8S,11S,13R,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 154790660
methyl 5,6-diacetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162847442
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate
CID 11663180
methyl (4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162961826
methyl 1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
CID 72821411
3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85211279
methyl (4R,4aS,6aS,7S,11aR,11bS)-11b-formyl-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
CID 162846323
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] 3-phenylprop-2-enoate
CID 162874145
[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate
CID 162979175
methyl (4S,4aS,7R,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
CID 163035104

Frequently Asked Questions

What is the IUPAC name of (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate?
The IUPAC name of (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate (CID 163082768) is (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate.
What is the SMILES notation for (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate?
The canonical SMILES for (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate is CC(=O)OC1C2OC(=O)C3c4ccoc4CC(C32)C(C)(C=O)C12OC(C)(O)CC2(C)C.
What is the InChIKey of (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate?
The InChIKey is UGNZPDFYESFDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-11(25)29-18-17-16-13(8-14-12(6-7-28-14)15(16)19(26)30-17)21(4,10-24)23(18)20(2,3)9-22(5,27)31-23/h6-7,10,13,15-18,27H,8-9H2,1-5H3.
What are the key properties of (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate?
(9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate has a molecular weight of 432.47 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate is sourced from PubChem (CID 163082768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).