(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol

C19H16O3 — CID 21123160

IUPAC(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
SMILESCc1c2ccccc2cc2c3c(ccc12)[C@H](O)[C@@H](O)C1O[C@H]31
InChIInChI=1S/C19H16O3/c1-9-11-5-3-2-4-10(11)8-14-12(9)6-7-13-15(14)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17+,18+,19?/m0/s1
InChIKeyCTCQBMGFYNPCAS-JCIRIWACSA-N
MW292.33 g/mol
LogP3.15
Rot. Bonds

About (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol

(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol (PubChem CID 21123160) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol.

Molecular Properties

Compound Name(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
PubChem CID21123160
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
SMILESCc1c2ccccc2cc2c3c(ccc12)[C@H](O)[C@@H](O)C1O[C@H]31
InChIInChI=1S/C19H16O3/c1-9-11-5-3-2-4-10(11)8-14-12(9)6-7-13-15(14)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17+,18+,19?/m0/s1
InChIKeyCTCQBMGFYNPCAS-JCIRIWACSA-N
XLogP3.15
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123161
(3S,5R,6S,7R)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254023
(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 91827184
(3S,5R,6S,7R)-10-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254024
(20R,22S,23S,24R)-21-oxaheptacyclo[16.9.0.02,11.05,10.012,17.019,25.020,22]heptacosa-1(18),2(11),3,5,7,9,12,14,16,19(25),26-undecaene-23,24-diol
CID 100923592
(6R,8R,10S)-17-methyl-9-oxahexacyclo[12.6.1.02,12.05,11.08,10.018,21]henicosa-1(21),2(12),3,5(11),13,15,17-heptaene-6,7-diol
CID 21125252
(16S,18R,19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
CID 3036728
(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
CID 102056041
(4S,6R,8S)-5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
CID 21122826
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 137321498
3-(3-hydroxy-4-methylnaphthalen-2-yl)oxiran-2-ol
CID 142088374

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
The IUPAC name of (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol (CID 21123160) is (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol.
What is the SMILES notation for (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
The canonical SMILES for (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol is Cc1c2ccccc2cc2c3c(ccc12)[C@H](O)[C@@H](O)C1O[C@H]31.
What is the InChIKey of (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
The InChIKey is CTCQBMGFYNPCAS-JCIRIWACSA-N. The full InChI is InChI=1S/C19H16O3/c1-9-11-5-3-2-4-10(11)8-14-12(9)6-7-13-15(14)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17+,18+,19?/m0/s1.
What are the key properties of (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol has a molecular weight of 292.33 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol is sourced from PubChem (CID 21123160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).