methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate

C30H42O5 — CID 57106517

IUPACmethyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate
SMILESCCC#CCC(C)C(=O)C=C[C@H]1[C@H]2CCC(C=CCCC(=O)OC)=C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H42O5/c1-4-5-6-11-22(2)27(31)18-17-26-25-16-15-23(12-7-8-13-29(32)33-3)20-24(25)21-28(26)35-30-14-9-10-19-34-30/h7,12,17-18,20,22,24-26,28,30H,4,8-11,13-16,19,21H2,1-3H3/t22?,24-,25+,26+,28-,30?/m1/s1
InChIKeyHELDYTOKWRNMDJ-MVKFKSHWSA-N
MW482.66 g/mol
LogP5.95
Rot. Bonds10

About methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate

methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate (PubChem CID 57106517) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate
PubChem CID57106517
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Namemethyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate
SMILESCCC#CCC(C)C(=O)C=C[C@H]1[C@H]2CCC(C=CCCC(=O)OC)=C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H42O5/c1-4-5-6-11-22(2)27(31)18-17-26-25-16-15-23(12-7-8-13-29(32)33-3)20-24(25)21-28(26)35-30-14-9-10-19-34-30/h7,12,17-18,20,22,24-26,28,30H,4,8-11,13-16,19,21H2,1-3H3/t22?,24-,25+,26+,28-,30?/m1/s1
InChIKeyHELDYTOKWRNMDJ-MVKFKSHWSA-N
XLogP5.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
methyl (5E)-5-[(4R,5S)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208551
methyl (5E)-5-[(3aS,4R,5R)-4-[(E,4R)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208525
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 138469721
(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
CID 153353528
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]cyclopentyl]hept-5-enoate
CID 14445350
methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 67770222
(3aR,4R,5R,6aS)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358019
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22827413
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13472490

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate?
The IUPAC name of methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate (CID 57106517) is methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate.
What is the SMILES notation for methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate?
The canonical SMILES for methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate is CCC#CCC(C)C(=O)C=C[C@H]1[C@H]2CCC(C=CCCC(=O)OC)=C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate?
The InChIKey is HELDYTOKWRNMDJ-MVKFKSHWSA-N. The full InChI is InChI=1S/C30H42O5/c1-4-5-6-11-22(2)27(31)18-17-26-25-16-15-23(12-7-8-13-29(32)33-3)20-24(25)21-28(26)35-30-14-9-10-19-34-30/h7,12,17-18,20,22,24-26,28,30H,4,8-11,13-16,19,21H2,1-3H3/t22?,24-,25+,26+,28-,30?/m1/s1.
What are the key properties of methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate?
methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate has a molecular weight of 482.66 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,2R,3aR,7aS)-1-(4-methyl-3-oxonon-1-en-6-ynyl)-2-(oxan-2-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoate is sourced from PubChem (CID 57106517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).