(13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane

C17H27NO4 — CID 163152993

IUPAC(13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane
SMILESC=C(C)[C@@H]1CC2C(OC)C3CCC4OCOC4C3N(C)C2O1
InChIInChI=1S/C17H27NO4/c1-9(2)13-7-11-15(19-4)10-5-6-12-16(21-8-20-12)14(10)18(3)17(11)22-13/h10-17H,1,5-8H2,2-4H3/t10?,11?,12?,13-,14?,15?,16?,17?/m0/s1
InChIKeySCGPRTVOMGQRNZ-KRTUAYLHSA-N
MW309.41 g/mol
LogP1.77
Rot. Bonds2

About (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane

(13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane (PubChem CID 163152993) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane.

Molecular Properties

Compound Name(13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane
PubChem CID163152993
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane
SMILESC=C(C)[C@@H]1CC2C(OC)C3CCC4OCOC4C3N(C)C2O1
InChIInChI=1S/C17H27NO4/c1-9(2)13-7-11-15(19-4)10-5-6-12-16(21-8-20-12)14(10)18(3)17(11)22-13/h10-17H,1,5-8H2,2-4H3/t10?,11?,12?,13-,14?,15?,16?,17?/m0/s1
InChIKeySCGPRTVOMGQRNZ-KRTUAYLHSA-N
XLogP1.77
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 162808927
7-methoxybicyclo[4.1.0]heptan-3-ol
CID 163650018
15,16-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosane
CID 163172353
1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 163174051
(3aR,6S,7aR)-6-methoxy-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 138983814
4,5,7-trimethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 140529080
3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane
CID 163127425
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159462145
methyl 6-[(3aR,4S,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,2-dimethyl-6-oxohexanoate
CID 134903408
6,7-dimethoxy-3-oxatricyclo[3.2.1.02,4]octane
CID 22123812
(1R,6R)-7-oxabicyclo[4.1.0]heptan-3-ol
CID 12636256
(5-methoxyoxan-2-yl)methanol
CID 54040462

Frequently Asked Questions

What is the IUPAC name of (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane?
The IUPAC name of (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane (CID 163152993) is (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane.
What is the SMILES notation for (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane?
The canonical SMILES for (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane is C=C(C)[C@@H]1CC2C(OC)C3CCC4OCOC4C3N(C)C2O1.
What is the InChIKey of (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane?
The InChIKey is SCGPRTVOMGQRNZ-KRTUAYLHSA-N. The full InChI is InChI=1S/C17H27NO4/c1-9(2)13-7-11-15(19-4)10-5-6-12-16(21-8-20-12)14(10)18(3)17(11)22-13/h10-17H,1,5-8H2,2-4H3/t10?,11?,12?,13-,14?,15?,16?,17?/m0/s1.
What are the key properties of (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane?
(13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane has a molecular weight of 309.41 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-10-methoxy-16-methyl-13-prop-1-en-2-yl-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadecane is sourced from PubChem (CID 163152993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).