(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene

C24H18O — CID 98140953

IUPAC(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
SMILESc1ccc2c(c1)C1c3ccccc3C2[C@H]2[C@H]1[C@@H]1O[C@@H]2c2ccccc21
InChIInChI=1S/C24H18O/c1-2-8-14-13(7-1)19-15-9-3-4-10-16(15)20(14)22-21(19)23-17-11-5-6-12-18(17)24(22)25-23/h1-12,19-24H/t19?,20?,21-,22-,23+,24+/m0/s1
InChIKeyBXHAFHPICZYVDS-PQGKTVOSSA-N
MW322.41 g/mol
LogP5.34
Rot. Bonds

About (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene

(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene (PubChem CID 98140953) has the molecular formula C24H18O and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene.

Molecular Properties

Compound Name(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
PubChem CID98140953
Molecular FormulaC24H18O
Molecular Weight322.41 g/mol
Exact Mass322.14
IUPAC Name(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
SMILESc1ccc2c(c1)C1c3ccccc3C2[C@H]2[C@H]1[C@@H]1O[C@@H]2c2ccccc21
InChIInChI=1S/C24H18O/c1-2-8-14-13(7-1)19-15-9-3-4-10-16(15)20(14)22-21(19)23-17-11-5-6-12-18(17)24(22)25-23/h1-12,19-24H/t19?,20?,21-,22-,23+,24+/m0/s1
InChIKeyBXHAFHPICZYVDS-PQGKTVOSSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene with MolForge

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Related Compounds

8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
21,22-dioxaheptacyclo[12.6.1.14,11.02,13.03,12.05,10.015,20]docosa-5,7,9,15,17,19-hexaene;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 159133758
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene
CID 98514230
(1R,8R,9R,11R)-10,12-dioxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98543355
(1R,8S,9R,10R)-9,10-dibromo-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 11231966
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22R,29S,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337078
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337076
(9R,10R)-9,10-di(propan-2-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 59070564
15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,11-tetraene
CID 85344604
(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 124923761
9,10-bis(7-bicyclo[4.1.0]heptanyl)-9,10-dihydroanthracene
CID 605597
(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene
CID 124909545

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
The IUPAC name of (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene (CID 98140953) is (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene.
What is the SMILES notation for (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
The canonical SMILES for (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene is c1ccc2c(c1)C1c3ccccc3C2[C@H]2[C@H]1[C@@H]1O[C@@H]2c2ccccc21.
What is the InChIKey of (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
The InChIKey is BXHAFHPICZYVDS-PQGKTVOSSA-N. The full InChI is InChI=1S/C24H18O/c1-2-8-14-13(7-1)19-15-9-3-4-10-16(15)20(14)22-21(19)23-17-11-5-6-12-18(17)24(22)25-23/h1-12,19-24H/t19?,20?,21-,22-,23+,24+/m0/s1.
What are the key properties of (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene?
(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene has a molecular weight of 322.41 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene is sourced from PubChem (CID 98140953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).