(1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione

C28H29NO4 — CID 100941760

IUPAC(1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione
SMILESC=C1C(=C)[C@@]23COC4(CCCCC4)OC[C@@]12C1=C3C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C28H29NO4/c1-17-18(2)28-16-33-26(11-7-4-8-12-26)32-15-27(17,28)22-13-20-21(14-23(22)28)25(31)29(24(20)30)19-9-5-3-6-10-19/h3,5-6,9-10,20-21H,1-2,4,7-8,11-16H2/t20-,21+,27-,28+
InChIKeyBIKVRDVHZMJKCV-KBVUCLSESA-N
MW443.54 g/mol
LogP4.70
Rot. Bonds1

About (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione

(1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione (PubChem CID 100941760) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione.

Molecular Properties

Compound Name(1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione
PubChem CID100941760
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione
SMILESC=C1C(=C)[C@@]23COC4(CCCCC4)OC[C@@]12C1=C3C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C28H29NO4/c1-17-18(2)28-16-33-26(11-7-4-8-12-26)32-15-27(17,28)22-13-20-21(14-23(22)28)25(31)29(24(20)30)19-9-5-3-6-10-19/h3,5-6,9-10,20-21H,1-2,4,7-8,11-16H2/t20-,21+,27-,28+
InChIKeyBIKVRDVHZMJKCV-KBVUCLSESA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione?
The IUPAC name of (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione (CID 100941760) is (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione.
What is the SMILES notation for (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione?
The canonical SMILES for (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione is C=C1C(=C)[C@@]23COC4(CCCCC4)OC[C@@]12C1=C3C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione?
The InChIKey is BIKVRDVHZMJKCV-KBVUCLSESA-N. The full InChI is InChI=1S/C28H29NO4/c1-17-18(2)28-16-33-26(11-7-4-8-12-26)32-15-27(17,28)22-13-20-21(14-23(22)28)25(31)29(24(20)30)19-9-5-3-6-10-19/h3,5-6,9-10,20-21H,1-2,4,7-8,11-16H2/t20-,21+,27-,28+.
What are the key properties of (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione?
(1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione has a molecular weight of 443.54 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,11S)-17,18-dimethylidene-6-phenylspiro[13,15-dioxa-6-azapentacyclo[9.5.2.01,11.02,10.04,8]octadec-2(10)-ene-14,1'-cyclohexane]-5,7-dione is sourced from PubChem (CID 100941760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).