(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione

C40H52O5 — CID 177428549

IUPAC(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione
SMILESCC1=CCC[C@@]2(C(=O)Oc3ccc4c(c32)C(=O)CC2C(C)(C)CCC[C@]42C)[C@@H]1C[C@H]1[C@]2(C)CCC3C(C)(C)CCC[C@@]31C(=O)O2
InChIInChI=1S/C40H52O5/c1-23-11-8-18-39(25(23)21-30-38(7)20-14-28-35(2,3)16-10-19-40(28,30)34(43)45-38)32-27(44-33(39)42)13-12-24-31(32)26(41)22-29-36(4,5)15-9-17-37(24,29)6/h11-13,25,28-30H,8-10,14-22H2,1-7H3/t25-,28?,29?,30+,37-,38+,39-,40-/m1/s1
InChIKeySPASZGZOKRZRRO-CMSASLNTSA-N
MW612.85 g/mol
LogP8.80
Rot. Bonds2

About (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione

(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione (PubChem CID 177428549) has the molecular formula C40H52O5 and a molecular weight of 612.85 g/mol. Its IUPAC name is (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione.

Molecular Properties

Compound Name(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione
PubChem CID177428549
Molecular FormulaC40H52O5
Molecular Weight612.85 g/mol
Exact Mass612.38
IUPAC Name(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione
SMILESCC1=CCC[C@@]2(C(=O)Oc3ccc4c(c32)C(=O)CC2C(C)(C)CCC[C@]42C)[C@@H]1C[C@H]1[C@]2(C)CCC3C(C)(C)CCC[C@@]31C(=O)O2
InChIInChI=1S/C40H52O5/c1-23-11-8-18-39(25(23)21-30-38(7)20-14-28-35(2,3)16-10-19-40(28,30)34(43)45-38)32-27(44-33(39)42)13-12-24-31(32)26(41)22-29-36(4,5)15-9-17-37(24,29)6/h11-13,25,28-30H,8-10,14-22H2,1-7H3/t25-,28?,29?,30+,37-,38+,39-,40-/m1/s1
InChIKeySPASZGZOKRZRRO-CMSASLNTSA-N
XLogP8.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione?
The IUPAC name of (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione (CID 177428549) is (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione.
What is the SMILES notation for (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione?
The canonical SMILES for (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione is CC1=CCC[C@@]2(C(=O)Oc3ccc4c(c32)C(=O)CC2C(C)(C)CCC[C@]42C)[C@@H]1C[C@H]1[C@]2(C)CCC3C(C)(C)CCC[C@@]31C(=O)O2.
What is the InChIKey of (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione?
The InChIKey is SPASZGZOKRZRRO-CMSASLNTSA-N. The full InChI is InChI=1S/C40H52O5/c1-23-11-8-18-39(25(23)21-30-38(7)20-14-28-35(2,3)16-10-19-40(28,30)34(43)45-38)32-27(44-33(39)42)13-12-24-31(32)26(41)22-29-36(4,5)15-9-17-37(24,29)6/h11-13,25,28-30H,8-10,14-22H2,1-7H3/t25-,28?,29?,30+,37-,38+,39-,40-/m1/s1.
What are the key properties of (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione?
(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione has a molecular weight of 612.85 g/mol, XLogP of 8.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione is sourced from PubChem (CID 177428549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).