(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one

C23H32O6 — CID 11090756

IUPAC(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one
SMILESCC1(CC[C@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)C[C@@]2(C)[C@H]4CCCC23OCCO3)OCCO1
InChIInChI=1S/C23H32O6/c1-20-14-16(24)19-15(5-8-21(2)25-10-11-26-21)17-6-9-22(19,29-17)18(20)4-3-7-23(20)27-12-13-28-23/h6,9,15,17-19H,3-5,7-8,10-14H2,1-2H3/t15-,17-,18+,19+,20-,22-/m0/s1
InChIKeyZBSPZUZNZAMZHK-HJZDXVJWSA-N
MW404.50 g/mol
LogP2.99
Rot. Bonds3

About (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one

(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one (PubChem CID 11090756) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one.

Molecular Properties

Compound Name(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one
PubChem CID11090756
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one
SMILESCC1(CC[C@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)C[C@@]2(C)[C@H]4CCCC23OCCO3)OCCO1
InChIInChI=1S/C23H32O6/c1-20-14-16(24)19-15(5-8-21(2)25-10-11-26-21)17-6-9-22(19,29-17)18(20)4-3-7-23(20)27-12-13-28-23/h6,9,15,17-19H,3-5,7-8,10-14H2,1-2H3/t15-,17-,18+,19+,20-,22-/m0/s1
InChIKeyZBSPZUZNZAMZHK-HJZDXVJWSA-N
XLogP2.99
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one?
The IUPAC name of (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one (CID 11090756) is (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one.
What is the SMILES notation for (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one?
The canonical SMILES for (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one is CC1(CC[C@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)C[C@@]2(C)[C@H]4CCCC23OCCO3)OCCO1.
What is the InChIKey of (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one?
The InChIKey is ZBSPZUZNZAMZHK-HJZDXVJWSA-N. The full InChI is InChI=1S/C23H32O6/c1-20-14-16(24)19-15(5-8-21(2)25-10-11-26-21)17-6-9-22(19,29-17)18(20)4-3-7-23(20)27-12-13-28-23/h6,9,15,17-19H,3-5,7-8,10-14H2,1-2H3/t15-,17-,18+,19+,20-,22-/m0/s1.
What are the key properties of (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one?
(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one has a molecular weight of 404.50 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one is sourced from PubChem (CID 11090756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).