5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]

C33H26O2 — CID 10647384

IUPAC5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]
SMILESCC1(C)COC2(OC1)c1cccc3ccc4c(-c5ccccc5)c5c(c2c4c13)Cc1ccccc1-5
InChIInChI=1S/C33H26O2/c1-32(2)18-34-33(35-19-32)26-14-8-12-21-15-16-24-27(20-9-4-3-5-10-20)29-23-13-7-6-11-22(23)17-25(29)31(33)30(24)28(21)26/h3-16H,17-19H2,1-2H3
InChIKeyLOMPOXHKTCMJAR-UHFFFAOYSA-N
MW454.57 g/mol
LogP7.82
Rot. Bonds1

About 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]

5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene] (PubChem CID 10647384) has the molecular formula C33H26O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene].

Molecular Properties

Compound Name5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]
PubChem CID10647384
Molecular FormulaC33H26O2
Molecular Weight454.57 g/mol
Exact Mass454.19
IUPAC Name5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]
SMILESCC1(C)COC2(OC1)c1cccc3ccc4c(-c5ccccc5)c5c(c2c4c13)Cc1ccccc1-5
InChIInChI=1S/C33H26O2/c1-32(2)18-34-33(35-19-32)26-14-8-12-21-15-16-24-27(20-9-4-3-5-10-20)29-23-13-7-6-11-22(23)17-25(29)31(33)30(24)28(21)26/h3-16H,17-19H2,1-2H3
InChIKeyLOMPOXHKTCMJAR-UHFFFAOYSA-N
XLogP7.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene] with MolForge

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Related Compounds

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CID 10761532
octacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene
CID 86174446
12-[4-(3-phenyl-10-pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 167274889
1-(9H-fluoren-1-yl)-2,3,4-triphenyl-9H-fluorene
CID 150664526
1-(3-methyl-4-phenylnaphthalen-2-yl)-9H-fluorene
CID 87557291
2-(12,12-dimethyl-7H-indeno[1,2-a]fluoren-5-yl)-4,6-diphenyl-1,3,5-triazine
CID 134218170
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877
8-methyl-7,12-diphenylbenzo[k]fluoranthene
CID 154225816
5,5,19,19-tetramethyl-2,16-diphenylheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
CID 58142415
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 123937708
8,8-dimethyl-5-naphthalen-1-yl-13-(4-phenylphenyl)indeno[1,2-a]anthracene
CID 140792227
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CID 175536333

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]?
The IUPAC name of 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene] (CID 10647384) is 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene].
What is the SMILES notation for 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]?
The canonical SMILES for 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene] is CC1(C)COC2(OC1)c1cccc3ccc4c(-c5ccccc5)c5c(c2c4c13)Cc1ccccc1-5.
What is the InChIKey of 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]?
The InChIKey is LOMPOXHKTCMJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O2/c1-32(2)18-34-33(35-19-32)26-14-8-12-21-15-16-24-27(20-9-4-3-5-10-20)29-23-13-7-6-11-22(23)17-25(29)31(33)30(24)28(21)26/h3-16H,17-19H2,1-2H3.
What are the key properties of 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene]?
5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene] has a molecular weight of 454.57 g/mol, XLogP of 7.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-11'-phenylspiro[1,3-dioxane-2,22'-hexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaene] is sourced from PubChem (CID 10647384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).