(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C21H28O3S — CID 163865814

IUPAC(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESC=CCS1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1
InChIInChI=1S/C21H28O3S/c1-5-9-25(4)10-8-21-7-6-15(22)12-18(21)24-20-17(23-3)11-14(2)16(13-25)19(20)21/h5-7,11,15,18,22H,1,8-10,12-13H2,2-4H3/t15-,18?,21?/m1/s1
InChIKeyPGMUBQWVECCLDD-AZOSJMHDSA-N
MW360.52 g/mol
LogP3.85
Rot. Bonds3

About (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 163865814) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID163865814
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESC=CCS1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1
InChIInChI=1S/C21H28O3S/c1-5-9-25(4)10-8-21-7-6-15(22)12-18(21)24-20-17(23-3)11-14(2)16(13-25)19(20)21/h5-7,11,15,18,22H,1,8-10,12-13H2,2-4H3/t15-,18?,21?/m1/s1
InChIKeyPGMUBQWVECCLDD-AZOSJMHDSA-N
XLogP3.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Related Compounds

(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783313
(14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride
CID 159269090
(5S,12R)-9-methoxy-4,5,7-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146030829
CID 159072270
CID 159072270
(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol
CID 71215713
4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol
CID 71210881
(1S,12S,14R)-9-methoxy-4,4-dioxo-11-oxa-4lambda6-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 11088560
(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 11325617
(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol
CID 58966793
(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 163498939
(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58783242
(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
CID 58872807

Frequently Asked Questions

What is the IUPAC name of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 163865814) is (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is C=CCS1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1.
What is the InChIKey of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is PGMUBQWVECCLDD-AZOSJMHDSA-N. The full InChI is InChI=1S/C21H28O3S/c1-5-9-25(4)10-8-21-7-6-15(22)12-18(21)24-20-17(23-3)11-14(2)16(13-25)19(20)21/h5-7,11,15,18,22H,1,8-10,12-13H2,2-4H3/t15-,18?,21?/m1/s1.
What are the key properties of (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 360.52 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 163865814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).