naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene

C28H22O — CID 174496673

IUPACnaphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)C1OC1CC3.c1ccc2ccccc2c1
InChIInChI=1S/C18H14O.C10H8/c1-2-4-12-11(3-1)5-6-14-13(12)7-8-16-15(14)9-10-17-18(16)19-17;1-2-6-10-8-4-3-7-9(10)5-1/h1-8,17-18H,9-10H2;1-8H
InChIKeyYEJQCENLDPKOGG-UHFFFAOYSA-N
MW374.48 g/mol
LogP7.22
Rot. Bonds

About naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene

naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene (PubChem CID 174496673) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene.

Molecular Properties

Compound Namenaphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
PubChem CID174496673
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Namenaphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)C1OC1CC3.c1ccc2ccccc2c1
InChIInChI=1S/C18H14O.C10H8/c1-2-4-12-11(3-1)5-6-14-13(12)7-8-16-15(14)9-10-17-18(16)19-17;1-2-6-10-8-4-3-7-9(10)5-1/h1-8,17-18H,9-10H2;1-8H
InChIKeyYEJQCENLDPKOGG-UHFFFAOYSA-N
XLogP7.22
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene;phenylmethanol
CID 174464943
1,2-difluoro-1,2,3,4-tetrahydrochrysene
CID 174852608
1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene
CID 174521774
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
2-(1,2,3,4-tetrahydrochrysen-1-yl)furan
CID 174587497
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424
4-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-amine
CID 174447083
furan;2-methyl-1,2,3,4-tetrahydrochrysene
CID 174285203
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
CID 174715167
3,6,9-trioxapentacyclo[9.8.0.02,4.08,10.012,17]nonadeca-1(11),12,14,16,18-pentaene
CID 140999347

Frequently Asked Questions

What is the IUPAC name of naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
The IUPAC name of naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene (CID 174496673) is naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene.
What is the SMILES notation for naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
The canonical SMILES for naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene is c1ccc2c(c1)ccc1c3c(ccc12)C1OC1CC3.c1ccc2ccccc2c1.
What is the InChIKey of naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
The InChIKey is YEJQCENLDPKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O.C10H8/c1-2-4-12-11(3-1)5-6-14-13(12)7-8-16-15(14)9-10-17-18(16)19-17;1-2-6-10-8-4-3-7-9(10)5-1/h1-8,17-18H,9-10H2;1-8H.
What are the key properties of naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene?
naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene has a molecular weight of 374.48 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene is sourced from PubChem (CID 174496673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).