[(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate

C34H53NO5 — CID 178001562

IUPAC[(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate
SMILESCCC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](OC(=O)CN4CCOCC4)CC[C@]12C)OO3
InChIInChI=1S/C34H53NO5/c1-6-7-24(2)8-9-25(3)27-10-11-28-31(27,4)14-13-29-32(5)15-12-26(22-33(32)16-17-34(28,29)40-39-33)38-30(36)23-35-18-20-37-21-19-35/h8-9,16-17,24-29H,6-7,10-15,18-23H2,1-5H3/b9-8+/t24-,25-,26+,27-,28-,29-,31-,32-,33-,34+/m1/s1
InChIKeyFWJDIJBHAFDQHU-MLQQXECASA-N
MW555.80 g/mol
LogP6.50
Rot. Bonds8

About [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate

[(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate (PubChem CID 178001562) has the molecular formula C34H53NO5 and a molecular weight of 555.80 g/mol. Its IUPAC name is [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate
PubChem CID178001562
Molecular FormulaC34H53NO5
Molecular Weight555.80 g/mol
Exact Mass555.39
IUPAC Name[(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate
SMILESCCC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](OC(=O)CN4CCOCC4)CC[C@]12C)OO3
InChIInChI=1S/C34H53NO5/c1-6-7-24(2)8-9-25(3)27-10-11-28-31(27,4)14-13-29-32(5)15-12-26(22-33(32)16-17-34(28,29)40-39-33)38-30(36)23-35-18-20-37-21-19-35/h8-9,16-17,24-29H,6-7,10-15,18-23H2,1-5H3/b9-8+/t24-,25-,26+,27-,28-,29-,31-,32-,33-,34+/m1/s1
InChIKeyFWJDIJBHAFDQHU-MLQQXECASA-N
XLogP6.50
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
The IUPAC name of [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate (CID 178001562) is [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate.
What is the SMILES notation for [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
The canonical SMILES for [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate is CCC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](OC(=O)CN4CCOCC4)CC[C@]12C)OO3.
What is the InChIKey of [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
The InChIKey is FWJDIJBHAFDQHU-MLQQXECASA-N. The full InChI is InChI=1S/C34H53NO5/c1-6-7-24(2)8-9-25(3)27-10-11-28-31(27,4)14-13-29-32(5)15-12-26(22-33(32)16-17-34(28,29)40-39-33)38-30(36)23-35-18-20-37-21-19-35/h8-9,16-17,24-29H,6-7,10-15,18-23H2,1-5H3/b9-8+/t24-,25-,26+,27-,28-,29-,31-,32-,33-,34+/m1/s1.
What are the key properties of [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate?
[(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate has a molecular weight of 555.80 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate is sourced from PubChem (CID 178001562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).