(1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one

C26H23ClO3 — CID 57402646

IUPAC(1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one
SMILESCC1(C)OC2=C(C(=O)c3ccccc32)[C@H]2C3=Cc4cc(Cl)ccc4O[C@@]3(C)CC[C@H]21
InChIInChI=1S/C26H23ClO3/c1-25(2)18-10-11-26(3)19(13-14-12-15(27)8-9-20(14)29-26)21(18)22-23(28)16-6-4-5-7-17(16)24(22)30-25/h4-9,12-13,18,21H,10-11H2,1-3H3/t18-,21-,26+/m1/s1
InChIKeyDUDCEPYKPNLQNM-OFUUFJSKSA-N
MW418.92 g/mol
LogP6.32
Rot. Bonds

About (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one

(1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one (PubChem CID 57402646) has the molecular formula C26H23ClO3 and a molecular weight of 418.92 g/mol. Its IUPAC name is (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one.

Molecular Properties

Compound Name(1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one
PubChem CID57402646
Molecular FormulaC26H23ClO3
Molecular Weight418.92 g/mol
Exact Mass418.13
IUPAC Name(1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one
SMILESCC1(C)OC2=C(C(=O)c3ccccc32)[C@H]2C3=Cc4cc(Cl)ccc4O[C@@]3(C)CC[C@H]21
InChIInChI=1S/C26H23ClO3/c1-25(2)18-10-11-26(3)19(13-14-12-15(27)8-9-20(14)29-26)21(18)22-23(28)16-6-4-5-7-17(16)24(22)30-25/h4-9,12-13,18,21H,10-11H2,1-3H3/t18-,21-,26+/m1/s1
InChIKeyDUDCEPYKPNLQNM-OFUUFJSKSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one?
The IUPAC name of (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one (CID 57402646) is (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one.
What is the SMILES notation for (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one?
The canonical SMILES for (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one is CC1(C)OC2=C(C(=O)c3ccccc32)[C@H]2C3=Cc4cc(Cl)ccc4O[C@@]3(C)CC[C@H]21.
What is the InChIKey of (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one?
The InChIKey is DUDCEPYKPNLQNM-OFUUFJSKSA-N. The full InChI is InChI=1S/C26H23ClO3/c1-25(2)18-10-11-26(3)19(13-14-12-15(27)8-9-20(14)29-26)21(18)22-23(28)16-6-4-5-7-17(16)24(22)30-25/h4-9,12-13,18,21H,10-11H2,1-3H3/t18-,21-,26+/m1/s1.
What are the key properties of (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one?
(1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one has a molecular weight of 418.92 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,14R)-6-chloro-11,15,15-trimethyl-10,16-dioxahexacyclo[12.11.0.02,11.04,9.017,25.018,23]pentacosa-2,4(9),5,7,17(25),18,20,22-octaen-24-one is sourced from PubChem (CID 57402646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).