(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol

C21H18O6 — CID 162818563

IUPAC(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol
SMILESCC1(C)C=Cc2c(c(O)cc3c2OC[C@@H]2c4ccc5c(c4O[C@H]32)OCO5)O1
InChIInChI=1S/C21H18O6/c1-21(2)6-5-11-16-12(7-14(22)18(11)27-21)17-13(8-23-16)10-3-4-15-20(19(10)26-17)25-9-24-15/h3-7,13,17,22H,8-9H2,1-2H3/t13-,17-/m1/s1
InChIKeyXBRRZWFABQTPSY-CXAGYDPISA-N
MW366.37 g/mol
LogP3.91
Rot. Bonds

About (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol

(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol (PubChem CID 162818563) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol.

Molecular Properties

Compound Name(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol
PubChem CID162818563
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol
SMILESCC1(C)C=Cc2c(c(O)cc3c2OC[C@@H]2c4ccc5c(c4O[C@H]32)OCO5)O1
InChIInChI=1S/C21H18O6/c1-21(2)6-5-11-16-12(7-14(22)18(11)27-21)17-13(8-23-16)10-3-4-15-20(19(10)26-17)25-9-24-15/h3-7,13,17,22H,8-9H2,1-2H3/t13-,17-/m1/s1
InChIKeyXBRRZWFABQTPSY-CXAGYDPISA-N
XLogP3.91
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol with MolForge

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Related Compounds

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CID 25243328
17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol
CID 56667700
3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol
CID 596540
(1R,12R)-16-methoxy-6,8,11,19-tetraoxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene
CID 162958693
(1R,14R)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene
CID 101316460
(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 5316887
(1S,13S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 162912586
(1R,14R)-7,7,20,20-tetramethyl-16-prop-1-en-2-yl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15,17,21,23-octaen-17-ol
CID 102283055
4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)benzene-1,3-diol;ethane
CID 155725213
6,6-dimethyl-18-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol
CID 163067000
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
CID 75227278
8-[(3S)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
CID 162946117

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol?
The IUPAC name of (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol (CID 162818563) is (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol.
What is the SMILES notation for (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol?
The canonical SMILES for (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol is CC1(C)C=Cc2c(c(O)cc3c2OC[C@@H]2c4ccc5c(c4O[C@H]32)OCO5)O1.
What is the InChIKey of (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol?
The InChIKey is XBRRZWFABQTPSY-CXAGYDPISA-N. The full InChI is InChI=1S/C21H18O6/c1-21(2)6-5-11-16-12(7-14(22)18(11)27-21)17-13(8-23-16)10-3-4-15-20(19(10)26-17)25-9-24-15/h3-7,13,17,22H,8-9H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol?
(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol has a molecular weight of 366.37 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol is sourced from PubChem (CID 162818563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).