(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde

C45H56O7 — CID 158392614

IUPAC(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde
SMILESC[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(C=O)c3c(cc21)OCO3.C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1cc3c(cc21)OCO3
InChIInChI=1S/C23H28O4.C22H28O3/c1-13-6-7-17-22(2,3)8-5-9-23(17,4)18-14-10-16-21(26-12-25-16)15(11-24)20(14)27-19(13)18;1-13-6-7-18-21(2,3)8-5-9-22(18,4)19-14-10-16-17(24-12-23-16)11-15(14)25-20(13)19/h10-11,13,17H,5-9,12H2,1-4H3;10-11,13,18H,5-9,12H2,1-4H3/t13-,17+,23+;13-,18+,22+/m11/s1
InChIKeyGXDOBOVMXNCZDH-IVNCMIEASA-N
MW708.94 g/mol
LogP12.10
Rot. Bonds1

About (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde

(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde (PubChem CID 158392614) has the molecular formula C45H56O7 and a molecular weight of 708.94 g/mol. Its IUPAC name is (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde.

Molecular Properties

Compound Name(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde
PubChem CID158392614
Molecular FormulaC45H56O7
Molecular Weight708.94 g/mol
Exact Mass708.40
IUPAC Name(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde
SMILESC[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(C=O)c3c(cc21)OCO3.C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1cc3c(cc21)OCO3
InChIInChI=1S/C23H28O4.C22H28O3/c1-13-6-7-17-22(2,3)8-5-9-23(17,4)18-14-10-16-21(26-12-25-16)15(11-24)20(14)27-19(13)18;1-13-6-7-18-21(2,3)8-5-9-22(18,4)19-14-10-16-17(24-12-23-16)11-15(14)25-20(13)19/h10-11,13,17H,5-9,12H2,1-4H3;10-11,13,18H,5-9,12H2,1-4H3/t13-,17+,23+;13-,18+,22+/m11/s1
InChIKeyGXDOBOVMXNCZDH-IVNCMIEASA-N
XLogP12.10
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde?
The IUPAC name of (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde (CID 158392614) is (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde.
What is the SMILES notation for (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde?
The canonical SMILES for (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde is C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(C=O)c3c(cc21)OCO3.C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1cc3c(cc21)OCO3.
What is the InChIKey of (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde?
The InChIKey is GXDOBOVMXNCZDH-IVNCMIEASA-N. The full InChI is InChI=1S/C23H28O4.C22H28O3/c1-13-6-7-17-22(2,3)8-5-9-23(17,4)18-14-10-16-21(26-12-25-16)15(11-24)20(14)27-19(13)18;1-13-6-7-18-21(2,3)8-5-9-22(18,4)19-14-10-16-17(24-12-23-16)11-15(14)25-20(13)19/h10-11,13,17H,5-9,12H2,1-4H3;10-11,13,18H,5-9,12H2,1-4H3/t13-,17+,23+;13-,18+,22+/m11/s1.
What are the key properties of (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde?
(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde has a molecular weight of 708.94 g/mol, XLogP of 12.10, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene;(13R,16S,21S)-13,17,17,21-tetramethyl-5,7,11-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosa-1(12),2,4(8),9-tetraene-9-carbaldehyde is sourced from PubChem (CID 158392614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).