methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate

C25H35NO5 — CID 146167031

IUPACmethyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@]2(CCC=C[C@H]2N(Cc2ccccc2)C(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C25H35NO5/c1-24(2,3)31-23(29)26(17-18-11-6-5-7-12-18)20-14-8-9-15-25(20)16-10-13-19(21(25)27)22(28)30-4/h5-8,11-12,14,19-21,27H,9-10,13,15-17H2,1-4H3/t19-,20+,21-,25+/m0/s1
InChIKeyBYOIQJBHTRLFSJ-UGCAPWQASA-N
MW429.56 g/mol
LogP4.46
Rot. Bonds4

About methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate

methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate (PubChem CID 146167031) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate
PubChem CID146167031
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Namemethyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@]2(CCC=C[C@H]2N(Cc2ccccc2)C(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C25H35NO5/c1-24(2,3)31-23(29)26(17-18-11-6-5-7-12-18)20-14-8-9-15-25(20)16-10-13-19(21(25)27)22(28)30-4/h5-8,11-12,14,19-21,27H,9-10,13,15-17H2,1-4H3/t19-,20+,21-,25+/m0/s1
InChIKeyBYOIQJBHTRLFSJ-UGCAPWQASA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 15454901
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CID 15714176
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CID 15714177
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CID 20671785
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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate?
The IUPAC name of methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate (CID 146167031) is methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate.
What is the SMILES notation for methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate?
The canonical SMILES for methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate is COC(=O)[C@H]1CCC[C@@]2(CCC=C[C@H]2N(Cc2ccccc2)C(=O)OC(C)(C)C)[C@H]1O.
What is the InChIKey of methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate?
The InChIKey is BYOIQJBHTRLFSJ-UGCAPWQASA-N. The full InChI is InChI=1S/C25H35NO5/c1-24(2,3)31-23(29)26(17-18-11-6-5-7-12-18)20-14-8-9-15-25(20)16-10-13-19(21(25)27)22(28)30-4/h5-8,11-12,14,19-21,27H,9-10,13,15-17H2,1-4H3/t19-,20+,21-,25+/m0/s1.
What are the key properties of methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate?
methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S,10S,11S)-5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-hydroxyspiro[5.5]undec-3-ene-10-carboxylate is sourced from PubChem (CID 146167031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).