acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene

C30H37NO4 — CID 144582137

IUPACacetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene
SMILESC#C.Cc1ccc(OCc2ccccc2)c2c1C13CCN(C)C(C)C1C[C@@H]1C(C)OCOC1[C@@H]3O2
InChIInChI=1S/C28H35NO4.C2H2/c1-17-10-11-23(30-15-20-8-6-5-7-9-20)26-24(17)28-12-13-29(4)18(2)22(28)14-21-19(3)31-16-32-25(21)27(28)33-26;1-2/h5-11,18-19,21-22,25,27H,12-16H2,1-4H3;1-2H/t18?,19?,21-,22?,25?,27+,28?;/m1./s1
InChIKeyVSWCYKTTYVFHIU-UXBUWJPYSA-N
MW475.63 g/mol
LogP4.94
Rot. Bonds3

About acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene

acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene (PubChem CID 144582137) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene.

Molecular Properties

Compound Nameacetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene
PubChem CID144582137
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Nameacetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene
SMILESC#C.Cc1ccc(OCc2ccccc2)c2c1C13CCN(C)C(C)C1C[C@@H]1C(C)OCOC1[C@@H]3O2
InChIInChI=1S/C28H35NO4.C2H2/c1-17-10-11-23(30-15-20-8-6-5-7-9-20)26-24(17)28-12-13-29(4)18(2)22(28)14-21-19(3)31-16-32-25(21)27(28)33-26;1-2/h5-11,18-19,21-22,25,27H,12-16H2,1-4H3;1-2H/t18?,19?,21-,22?,25?,27+,28?;/m1./s1
InChIKeyVSWCYKTTYVFHIU-UXBUWJPYSA-N
XLogP4.94
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene with MolForge

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Related Compounds

(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol
CID 144582107
(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
CID 144657625
(7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene
CID 143934449
acetylene;(6R,7aR)-7-methoxy-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonitrile
CID 144657628
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;propanoic acid
CID 175409669
CID 144582103
CID 144582103
(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 129141483
N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314306
1-(7-ethenyl-7-methoxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl)ethanone
CID 123394965
(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
CID 144582095
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721

Frequently Asked Questions

What is the IUPAC name of acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene?
The IUPAC name of acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene (CID 144582137) is acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene.
What is the SMILES notation for acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene?
The canonical SMILES for acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene is C#C.Cc1ccc(OCc2ccccc2)c2c1C13CCN(C)C(C)C1C[C@@H]1C(C)OCOC1[C@@H]3O2.
What is the InChIKey of acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene?
The InChIKey is VSWCYKTTYVFHIU-UXBUWJPYSA-N. The full InChI is InChI=1S/C28H35NO4.C2H2/c1-17-10-11-23(30-15-20-8-6-5-7-9-20)26-24(17)28-12-13-29(4)18(2)22(28)14-21-19(3)31-16-32-25(21)27(28)33-26;1-2/h5-11,18-19,21-22,25,27H,12-16H2,1-4H3;1-2H/t18?,19?,21-,22?,25?,27+,28?;/m1./s1.
What are the key properties of acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene?
acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene has a molecular weight of 475.63 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene is sourced from PubChem (CID 144582137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).