(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

C21H18O3 — CID 21125252

IUPAC(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
SMILESCc1ccc2cc3c4c(ccc3c3c2c1CC3)[C@@H](O)C(O)[C@H]1O[C@@H]41
InChIInChI=1S/C21H18O3/c1-9-2-3-10-8-15-12(13-6-4-11(9)16(10)13)5-7-14-17(15)20-21(24-20)19(23)18(14)22/h2-3,5,7-8,18-23H,4,6H2,1H3/t18-,19?,20+,21-/m1/s1
InChIKeyIVHWSXJFXWPPMY-AQVYBEIESA-N
MW318.37 g/mol
LogP3.25
Rot. Bonds

About (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

(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 (PubChem CID 21125252) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21125252
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(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
SMILESCc1ccc2cc3c4c(ccc3c3c2c1CC3)[C@@H](O)C(O)[C@H]1O[C@@H]41
InChIInChI=1S/C21H18O3/c1-9-2-3-10-8-15-12(13-6-4-11(9)16(10)13)5-7-14-17(15)20-21(24-20)19(23)18(14)22/h2-3,5,7-8,18-23H,4,6H2,1H3/t18-,19?,20+,21-/m1/s1
InChIKeyIVHWSXJFXWPPMY-AQVYBEIESA-N
XLogP3.25
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.25
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
(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
(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
(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
3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
CID 56841770
(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
(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene
CID 165364054
6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
CID 21123025
(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
(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
(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
3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2cc3c4c(ccc3c3c2c1CC3)[C@@H](O)C(O)[C@H]1O[C@@H]41.
What is the InChIKey of (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?
The InChIKey is IVHWSXJFXWPPMY-AQVYBEIESA-N. The full InChI is InChI=1S/C21H18O3/c1-9-2-3-10-8-15-12(13-6-4-11(9)16(10)13)5-7-14-17(15)20-21(24-20)19(23)18(14)22/h2-3,5,7-8,18-23H,4,6H2,1H3/t18-,19?,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.37 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21125252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).