methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate

C33H50O4 — CID 51042624

IUPACmethyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
SMILESC=C(CC[C@@H](C(=O)OC)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OC)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C33H50O4/c1-21(2)23(5)11-12-24(30(35)37-10)26-15-19-33(8)28-14-13-25(22(3)4)31(6,18-17-29(34)36-9)27(28)16-20-32(26,33)7/h14,16,21,24-26H,3,5,11-13,15,17-20H2,1-2,4,6-10H3/t24-,25+,26-,31+,32-,33+/m1/s1
InChIKeyNDOHRVMLLLVSCS-DBJVCEQOSA-N
MW510.76 g/mol
LogP8.00
Rot. Bonds10

About methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate

methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate (PubChem CID 51042624) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
PubChem CID51042624
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Namemethyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
SMILESC=C(CC[C@@H](C(=O)OC)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OC)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C33H50O4/c1-21(2)23(5)11-12-24(30(35)37-10)26-15-19-33(8)28-14-13-25(22(3)4)31(6,18-17-29(34)36-9)27(28)16-20-32(26,33)7/h14,16,21,24-26H,3,5,11-13,15,17-20H2,1-2,4,6-10H3/t24-,25+,26-,31+,32-,33+/m1/s1
InChIKeyNDOHRVMLLLVSCS-DBJVCEQOSA-N
XLogP8.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate?
The IUPAC name of methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate (CID 51042624) is methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate.
What is the SMILES notation for methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate?
The canonical SMILES for methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate is C=C(CC[C@@H](C(=O)OC)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OC)C3=CC[C@]12C)C(C)C.
What is the InChIKey of methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate?
The InChIKey is NDOHRVMLLLVSCS-DBJVCEQOSA-N. The full InChI is InChI=1S/C33H50O4/c1-21(2)23(5)11-12-24(30(35)37-10)26-15-19-33(8)28-14-13-25(22(3)4)31(6,18-17-29(34)36-9)27(28)16-20-32(26,33)7/h14,16,21,24-26H,3,5,11-13,15,17-20H2,1-2,4,6-10H3/t24-,25+,26-,31+,32-,33+/m1/s1.
What are the key properties of methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate?
methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate has a molecular weight of 510.76 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate is sourced from PubChem (CID 51042624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).