(1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione

C28H18O4 — CID 51021112

IUPAC(1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C28H18O4/c29-25-23-24(26(30)31-25)28(20-13-5-2-6-14-20)22-16-18-10-8-7-9-17(18)15-21(22)27(23,32-28)19-11-3-1-4-12-19/h1-16,23-24H/t23-,24-,27-,28-/m0/s1
InChIKeyXRZQIPZRFLYILV-LSGCGUROSA-N
MW418.45 g/mol
LogP4.69
Rot. Bonds2

About (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione

(1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione (PubChem CID 51021112) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione.

Molecular Properties

Compound Name(1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
PubChem CID51021112
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name(1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C28H18O4/c29-25-23-24(26(30)31-25)28(20-13-5-2-6-14-20)22-16-18-10-8-7-9-17(18)15-21(22)27(23,32-28)19-11-3-1-4-12-19/h1-16,23-24H/t23-,24-,27-,28-/m0/s1
InChIKeyXRZQIPZRFLYILV-LSGCGUROSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
The IUPAC name of (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione (CID 51021112) is (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione.
What is the SMILES notation for (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
The canonical SMILES for (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione is O=C1OC(=O)[C@@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2cc3ccccc3cc21.
What is the InChIKey of (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
The InChIKey is XRZQIPZRFLYILV-LSGCGUROSA-N. The full InChI is InChI=1S/C28H18O4/c29-25-23-24(26(30)31-25)28(20-13-5-2-6-14-20)22-16-18-10-8-7-9-17(18)15-21(22)27(23,32-28)19-11-3-1-4-12-19/h1-16,23-24H/t23-,24-,27-,28-/m0/s1.
What are the key properties of (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione?
(1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione has a molecular weight of 418.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione is sourced from PubChem (CID 51021112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).