10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene

C32H30O2S — CID 167032554

IUPAC10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
SMILESCOC(C)(C)C(C)(C)OCc1ccc2c(c1)c1ccccc1c1cc3sc4ccccc4c3cc21
InChIInChI=1S/C32H30O2S/c1-31(2,33-5)32(3,4)34-19-20-14-15-23-25(16-20)21-10-6-7-11-22(21)27-18-30-28(17-26(23)27)24-12-8-9-13-29(24)35-30/h6-18H,19H2,1-5H3
InChIKeySMRUBDIPZRIGPB-UHFFFAOYSA-N
MW478.66 g/mol
LogP9.23
Rot. Bonds5

About 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene

10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene (PubChem CID 167032554) has the molecular formula C32H30O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene.

Molecular Properties

Compound Name10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
PubChem CID167032554
Molecular FormulaC32H30O2S
Molecular Weight478.66 g/mol
Exact Mass478.20
IUPAC Name10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
SMILESCOC(C)(C)C(C)(C)OCc1ccc2c(c1)c1ccccc1c1cc3sc4ccccc4c3cc21
InChIInChI=1S/C32H30O2S/c1-31(2,33-5)32(3,4)34-19-20-14-15-23-25(16-20)21-10-6-7-11-22(21)27-18-30-28(17-26(23)27)24-12-8-9-13-29(24)35-30/h6-18H,19H2,1-5H3
InChIKeySMRUBDIPZRIGPB-UHFFFAOYSA-N
XLogP9.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-iodo-2-methylpropyl)dibenzothiophene
CID 167162829
4-N,4-N,17-N,17-N-tetrakis(4-methylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14(19),15,17,20,22,24,26,28(36),29,31,33-octadecaene-4,17-diamine
CID 130465409
4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
CID 147261870
17,35-bis(4-methoxyphenyl)-7,25-dithianonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89417541
2-[(2-methylphenyl)methyl]dibenzothiophene
CID 135219412
bis(dibenzothiophene);ethane
CID 143921746
21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene
CID 139436486
2-phenyl-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-1,3,5-triazine
CID 147710276
3-methoxy-2-methyldibenzothiophene
CID 18739009
20-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 155006729
8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-amine
CID 130465151

Frequently Asked Questions

What is the IUPAC name of 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
The IUPAC name of 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene (CID 167032554) is 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene.
What is the SMILES notation for 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
The canonical SMILES for 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene is COC(C)(C)C(C)(C)OCc1ccc2c(c1)c1ccccc1c1cc3sc4ccccc4c3cc21.
What is the InChIKey of 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
The InChIKey is SMRUBDIPZRIGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O2S/c1-31(2,33-5)32(3,4)34-19-20-14-15-23-25(16-20)21-10-6-7-11-22(21)27-18-30-28(17-26(23)27)24-12-8-9-13-29(24)35-30/h6-18H,19H2,1-5H3.
What are the key properties of 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene?
10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene has a molecular weight of 478.66 g/mol, XLogP of 9.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-methoxy-2,3-dimethylbutan-2-yl)oxymethyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene is sourced from PubChem (CID 167032554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).