(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene

C26H22O2 — CID 139054065

IUPAC(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene
SMILESc1ccc2c(c1)C[C@@H]1O[C@H]2Cc2cc3c(cc21)C[C@H]1O[C@@H]3Cc2ccccc21
InChIInChI=1S/C26H22O2/c1-3-7-19-15(5-1)11-25-21-9-18-14-24-20-8-4-2-6-16(20)12-26(28-24)22(18)10-17(21)13-23(19)27-25/h1-10,23-26H,11-14H2/t23-,24+,25-,26+
InChIKeyIGORTZCBVWEYKL-POYMRFPPSA-N
MW366.46 g/mol
LogP5.51
Rot. Bonds

About (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene

(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene (PubChem CID 139054065) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene.

Molecular Properties

Compound Name(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene
PubChem CID139054065
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene
SMILESc1ccc2c(c1)C[C@@H]1O[C@H]2Cc2cc3c(cc21)C[C@H]1O[C@@H]3Cc2ccccc21
InChIInChI=1S/C26H22O2/c1-3-7-19-15(5-1)11-25-21-9-18-14-24-20-8-4-2-6-16(20)12-26(28-24)22(18)10-17(21)13-23(19)27-25/h1-10,23-26H,11-14H2/t23-,24+,25-,26+
InChIKeyIGORTZCBVWEYKL-POYMRFPPSA-N
XLogP5.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene with MolForge

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Related Compounds

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CID 15359812
8,20-dioxapentacyclo[10.7.1.02,10.05,9.013,18]icosa-2(10),3,5(9),6,13,15,17-heptaene
CID 15499093
trimethyl-[(E)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-ylidenemethyl]silane
CID 101177918
(1R,3R)-3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-ol
CID 10706498
2,17-dioxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
CID 155934792
3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde
CID 175392412
(1R,9R)-3-methoxy-5-[(E)-prop-1-enyl]-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-6-ol
CID 10968849
(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 6429796
(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
CID 98548263
(11S)-N,N-dimethyl-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine
CID 10013604
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
bicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 2753029

Frequently Asked Questions

What is the IUPAC name of (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene?
The IUPAC name of (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene (CID 139054065) is (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene.
What is the SMILES notation for (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene?
The canonical SMILES for (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene is c1ccc2c(c1)C[C@@H]1O[C@H]2Cc2cc3c(cc21)C[C@H]1O[C@@H]3Cc2ccccc21.
What is the InChIKey of (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene?
The InChIKey is IGORTZCBVWEYKL-POYMRFPPSA-N. The full InChI is InChI=1S/C26H22O2/c1-3-7-19-15(5-1)11-25-21-9-18-14-24-20-8-4-2-6-16(20)12-26(28-24)22(18)10-17(21)13-23(19)27-25/h1-10,23-26H,11-14H2/t23-,24+,25-,26+.
What are the key properties of (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene?
(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene has a molecular weight of 366.46 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene is sourced from PubChem (CID 139054065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).