3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione

C103H142O8 — CID 158273350

IUPAC3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione
SMILESCCCCCCCCCCc1ccc(C2CCC3(CC2)C(=O)C2(CCC(c4ccc(CCCCCCCCCC)cc4)CC2)C3=O)cc1.CCCCCCCCCc1ccc(C2CCCCC23C(=O)C2(CCCCC2)C3=O)cc1.COc1ccc(C2CCC3(CC2)C(=O)C2(CCC(c4ccc(OC)cc4)CC2)C3=O)cc1
InChIInChI=1S/C46H68O2.C29H42O2.C28H32O4/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)41-29-33-45(34-30-41)43(47)46(44(45)48)35-31-42(32-36-46)40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-9-14-23-16-18-24(19-17-23)25-15-10-13-22-29(25)26(30)28(27(29)31)20-11-8-12-21-28;1-31-23-7-3-19(4-8-23)21-11-15-27(16-12-21)25(29)28(26(27)30)17-13-22(14-18-28)20-5-9-24(32-2)10-6-20/h21-28,41-42H,3-20,29-36H2,1-2H3;16-19,25H,2-15,20-22H2,1H3;3-10,21-22H,11-18H2,1-2H3
InChIKeyGJHWAUAXDAOKTA-UHFFFAOYSA-N
MW1508.26 g/mol
LogP26.76
Rot. Bonds33

About 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione

3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione (PubChem CID 158273350) has the molecular formula C103H142O8 and a molecular weight of 1508.26 g/mol. Its IUPAC name is 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione.

Molecular Properties

Compound Name3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione
PubChem CID158273350
Molecular FormulaC103H142O8
Molecular Weight1508.26 g/mol
Exact Mass1507.07
IUPAC Name3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione
SMILESCCCCCCCCCCc1ccc(C2CCC3(CC2)C(=O)C2(CCC(c4ccc(CCCCCCCCCC)cc4)CC2)C3=O)cc1.CCCCCCCCCc1ccc(C2CCCCC23C(=O)C2(CCCCC2)C3=O)cc1.COc1ccc(C2CCC3(CC2)C(=O)C2(CCC(c4ccc(OC)cc4)CC2)C3=O)cc1
InChIInChI=1S/C46H68O2.C29H42O2.C28H32O4/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)41-29-33-45(34-30-41)43(47)46(44(45)48)35-31-42(32-36-46)40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-9-14-23-16-18-24(19-17-23)25-15-10-13-22-29(25)26(30)28(27(29)31)20-11-8-12-21-28;1-31-23-7-3-19(4-8-23)21-11-15-27(16-12-21)25(29)28(26(27)30)17-13-22(14-18-28)20-5-9-24(32-2)10-6-20/h21-28,41-42H,3-20,29-36H2,1-2H3;16-19,25H,2-15,20-22H2,1H3;3-10,21-22H,11-18H2,1-2H3
InChIKeyGJHWAUAXDAOKTA-UHFFFAOYSA-N
XLogP26.76
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.26
LogP ≤ 526.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione?
The IUPAC name of 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione (CID 158273350) is 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione.
What is the SMILES notation for 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione?
The canonical SMILES for 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione is CCCCCCCCCCc1ccc(C2CCC3(CC2)C(=O)C2(CCC(c4ccc(CCCCCCCCCC)cc4)CC2)C3=O)cc1.CCCCCCCCCc1ccc(C2CCCCC23C(=O)C2(CCCCC2)C3=O)cc1.COc1ccc(C2CCC3(CC2)C(=O)C2(CCC(c4ccc(OC)cc4)CC2)C3=O)cc1.
What is the InChIKey of 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione?
The InChIKey is GJHWAUAXDAOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68O2.C29H42O2.C28H32O4/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)41-29-33-45(34-30-41)43(47)46(44(45)48)35-31-42(32-36-46)40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-9-14-23-16-18-24(19-17-23)25-15-10-13-22-29(25)26(30)28(27(29)31)20-11-8-12-21-28;1-31-23-7-3-19(4-8-23)21-11-15-27(16-12-21)25(29)28(26(27)30)17-13-22(14-18-28)20-5-9-24(32-2)10-6-20/h21-28,41-42H,3-20,29-36H2,1-2H3;16-19,25H,2-15,20-22H2,1H3;3-10,21-22H,11-18H2,1-2H3.
What are the key properties of 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione?
3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione has a molecular weight of 1508.26 g/mol, XLogP of 26.76, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-decylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;3,11-bis(4-methoxyphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione;13-(4-nonylphenyl)dispiro[5.1.58.16]tetradecane-7,14-dione is sourced from PubChem (CID 158273350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).